lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5nnn(C)n5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: JQCKRRPAKVTCCE-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 628.85, ALogP 4.1, HBA 9, HBD 2, PSA 108.28, QED 0.24
Compound (SMILES): CCOCCCN1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
InChIKey: MOPHVRWHWYOJKJ-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 618.89, ALogP 5.8, HBA 6, HBD 2, PSA 73.91, QED 0.21
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)C5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: HDQFNHSOFOYPKZ-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 644.88, ALogP 5.33, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)c5cccn5C)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: GEIAIWAMZLASTE-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 639.87, ALogP 5.56, HBA 6, HBD 2, PSA 86.68, QED 0.23
Compound (SMILES): CN(CCO)c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: HGZMZNGGJOZVFE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 573.97, ALogP 6.81, HBA 4, HBD 1, PSA 56.67, QED 0.32
Compound (SMILES): CCN(CCO)c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: VVRKQCXRSANSIV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 587.99, ALogP 7.2, HBA 4, HBD 1, PSA 56.67, QED 0.28
Compound (SMILES): CCCN(CCO)c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: VPPFVSVLCATXPY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 602.02, ALogP 7.59, HBA 4, HBD 1, PSA 56.67, QED 0.26
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C(C)(C)C)c1
InChIKey: CXWOTFGJCKJHPO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 530.67, ALogP 4.89, HBA 6, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3[nH]ccc3c2)CC1
InChIKey: WCKHOZOGTGBXSD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 483.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.87, QED 0.39
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]ccc23)CC1
InChIKey: NQDCUSHIGOVWHZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.57, ALogP 4.07, HBA 5, HBD 2, PSA 85.87, QED 0.39
Compound (SMILES): CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: VJPJOLHFILANCG-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.88, ALogP 1.19, HBA 7, HBD 4, PSA 115.93, QED 0.57
Compound (SMILES): CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: GWPKMNUQZNTPGB-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 408.88, ALogP 1.36, HBA 7, HBD 4, PSA 115.93, QED 0.59
Compound (SMILES): CCCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: CAGCXUTXUBWJIU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.91, ALogP 1.58, HBA 7, HBD 4, PSA 115.93, QED 0.53
Compound (SMILES): CC(C)Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: HGSRKVBVKLLMME-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.91, ALogP 1.43, HBA 7, HBD 4, PSA 115.93, QED 0.56
Compound (SMILES): CCCCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: DLXNENUFWSRJBX-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.94, ALogP 1.97, HBA 7, HBD 4, PSA 115.93, QED 0.47
Compound (SMILES): O=C1c2ccc(Br)cc2C(=O)N1c1ccc(O)cc1
InChIKey: PISTWGFIBBAFDE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 318.13, ALogP 2.96, HBA 3, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2cc(O)ccc12
InChIKey: NVWFOLBTOQENGO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 340.68, ALogP 4.84, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O
InChIKey: GVKVZNZXUONQJU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 320.27, ALogP 4.49, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cccc2oc3cc(O)ccc3c(=O)c12
InChIKey: UKPKWIBNYWUEMK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3c(Cl)cccc3[n+]2C)cc1.[Cl-]
InChIKey: NOLZHMDODLHMDT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.8, ALogP 3.14, HBA 3, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): Cc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: VQNJRDAPNBZKLT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.38, ALogP 2.8, HBA 3, HBD 0, PSA 37.83, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3ccccc3[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WCVAOTBTPLNRSI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 296.35, ALogP 2.49, HBA 3, HBD 0, PSA 37.83, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3c(C(F)(F)F)cccc3[n+]2C)cc1.[Cl-]
InChIKey: TYRVCEWKHMGPOD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.35, ALogP 3.51, HBA 3, HBD 0, PSA 37.83, QED 0.65
Compound (SMILES): COc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: YPTFPAXSSXXTNO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 326.38, ALogP 2.5, HBA 4, HBD 0, PSA 47.06, QED 0.69
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3c(NC=O)cccc3[n+]2C)cc1.[Cl-]
InChIKey: ODUBZDIYPLMQEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.38, ALogP 2.06, HBA 4, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: XDGMPBUKARQUCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.44, ALogP 4.56, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: BULPDQLGDINAMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.45, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: NMPLPABDEKPABN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 389.54, ALogP 5.24, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): Cc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2s1
InChIKey: WUDBCFDOLSHYHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.54, ALogP 5.48, HBA 4, HBD 0, PSA 33.2, QED 0.53
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: ZMBXOOLDCNMQRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.5, ALogP 4.18, HBA 6, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N
InChIKey: NJBFJCJKWWIKRD-HSZRJFAPSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 436.55, ALogP 3.49, HBA 5, HBD 3, PSA 102.58, QED 0.5
Compound (SMILES): CCOC(=O)CCc1ccc(C#N)c(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIKey: DMWBVRRUBDZTBK-RUZDIDTESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 464.61, ALogP 3.97, HBA 6, HBD 2, PSA 91.58, QED 0.46
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C=O)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: RVHXEDOVFTTWSW-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.76, ALogP 4.53, HBA 5, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: YXXLMZIMNOUVHT-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 645.87, ALogP 4.83, HBA 6, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(=O)(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: SXGJKVFSEBDOMN-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 681.93, ALogP 3.95, HBA 7, HBD 2, PSA 111.29, QED 0.3
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(=O)(=O)N(C)C)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: VRDVAJZXPJLRPP-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 639.89, ALogP 4.18, HBA 6, HBD 2, PSA 102.06, QED 0.31
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(N)(=O)=O)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: ZLJOAFCXAUKYOF-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 611.83, ALogP 3.58, HBA 6, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(=O)(=O)C(C)C)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIKey: KKHPSWFQBSAOJR-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 638.9, ALogP 5.12, HBA 6, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): CCS(=O)(=O)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
InChIKey: XAIGFVDZYHHXQT-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 624.87, ALogP 4.73, HBA 6, HBD 2, PSA 98.82, QED 0.3
Compound (SMILES): CC/N=C(\N1CCOCC1)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1
InChIKey: CKTXRUYJRFXWRI-OMIWLGALSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]neurokinin A from human NK2 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 672.94, ALogP 5.09, HBA 6, HBD 2, PSA 89.51, QED 0.22
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(CCO)CCO)cc1-c1ccccc1Cl
InChIKey: YWZQUYZSHQQYRQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 603.99, ALogP 6.17, HBA 5, HBD 2, PSA 76.9, QED 0.29
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(CCO)CCCO)cc1-c1ccccc1Cl
InChIKey: AEGNZBVDAJJKQJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 618.02, ALogP 6.56, HBA 5, HBD 2, PSA 76.9, QED 0.25
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCCC(O)C2)cc1-c1ccccc1Cl
InChIKey: MSGGUBXMXWEJRT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 600, ALogP 7.34, HBA 4, HBD 1, PSA 56.67, QED 0.31
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC[C@@H](O)C2)cc1-c1ccccc1Cl
InChIKey: CYDMWSSMUBQXRD-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 585.98, ALogP 6.95, HBA 4, HBD 1, PSA 56.67, QED 0.33
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: LMZLCWZGOBCEDV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.63, ALogP 5.22, HBA 5, HBD 2, PSA 85.87, QED 0.28
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: FVKSTSJKKBSPQC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor expressed in CHOK1 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.65, ALogP 3.93, HBA 6, HBD 1, PSA 73.32, QED 0.44
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: YRMGKUZRKWDWIE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 499.61, ALogP 3.22, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C#Cc4ccccc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UCEOSNLLFXOQFK-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 466.92, ALogP 1.64, HBA 7, HBD 4, PSA 115.93, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccco4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SHGFWSRCLGEWAA-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.86, ALogP 1.5, HBA 8, HBD 4, PSA 129.07, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccoc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SBLWPLSTSAYRGX-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.86, ALogP 1.5, HBA 8, HBD 4, PSA 129.07, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccs4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KNDXATCNGDEQJU-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 448.93, ALogP 1.96, HBA 8, HBD 4, PSA 115.93, QED 0.47
Compound (SMILES): Cc1cccc(Oc2c(C(F)(F)F)oc3cc(O)ccc3c2=O)c1
InChIKey: FTGSJTAYEJIPJK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 336.27, ALogP 4.62, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F
InChIKey: KTFJSKIITFTJGW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.32, ALogP 2.93, HBA 5, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): O=c1c(Oc2ccc(F)cc2)c(C(F)(F)F)oc2c(O)c(O)ccc12
InChIKey: IVODXPMHTSHMPV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.23, ALogP 4.15, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)S(=O)(=O)c2ccccc21
InChIKey: HHPXLMPPMMNOLL-NTEUORMPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 286.31, ALogP 2.4, HBA 4, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): O=C(COC(=O)c1cccc(O)c1)c1ccc(Cl)cc1
InChIKey: FCQJLXIIPVUEQC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 290.7, ALogP 3.09, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: LSHVWNYVVFQIHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.4, ALogP 2.45, HBA 4, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CC(=O)N(C)c1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: HMILZWHPNMZMLC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.43, ALogP 2.47, HBA 4, HBD 0, PSA 58.14, QED 0.67
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3c(NC(=O)c4ccccc4)cccc3[n+]2C)cc1.[Cl-]
InChIKey: NDCDJGZIZWURPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.47, ALogP 3.74, HBA 4, HBD 1, PSA 66.93, QED 0.52
Compound (SMILES): CNC(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: BSVAUYRHNGIERA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 368.42, ALogP 2.24, HBA 4, HBD 2, PSA 78.96, QED 0.7
Compound (SMILES): COC(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: MKJUDZYVRLRTSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.4, ALogP 2.67, HBA 5, HBD 1, PSA 76.16, QED 0.72
Compound (SMILES): Cc1nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: LTHKGHCYYOBVQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.49, ALogP 4.75, HBA 3, HBD 1, PSA 48.99, QED 0.64
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: HVWVPJQXLNDOEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 423.56, ALogP 6.11, HBA 3, HBD 1, PSA 48.99, QED 0.37
Compound (SMILES): CCc1cc2c(=O)n(CCc3ccccc3F)c(-c3ccccc3O)nc2cc1C
InChIKey: NWTFEEUZKJXPLN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.47, ALogP 5.02, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CCCCN1C(=O)C(=C(N)N)C(=O)N(CCCC)C1=O
InChIKey: KTVAHYZLKKQAOW-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at PTH1R overexpressed in HEK293 cells assessed as intracellular cAMP mobilization
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 282.34, ALogP 0.51, HBA 5, HBD 2, PSA 109.73, QED 0.54
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC[C@H](O)C2)cc1-c1ccccc1Cl
InChIKey: CYDMWSSMUBQXRD-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 585.98, ALogP 6.95, HBA 4, HBD 1, PSA 56.67, QED 0.33
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCCC[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: OFXGPUCSXYQAEH-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 614.03, ALogP 7.73, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCCC[C@@H]2CO)cc1-c1ccccc1Cl
InChIKey: OFXGPUCSXYQAEH-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 614.03, ALogP 7.73, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: XDFFVHQCALIXPH-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 600, ALogP 7.34, HBA 4, HBD 1, PSA 56.67, QED 0.3
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCC[C@@H]2CO)cc1-c1ccccc1Cl
InChIKey: XDFFVHQCALIXPH-HXUWFJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 600, ALogP 7.34, HBA 4, HBD 1, PSA 56.67, QED 0.3
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2C[C@@H](O)C[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: CJTUMEIDUUCTSL-PMACEKPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 616, ALogP 6.31, HBA 5, HBD 2, PSA 76.9, QED 0.32
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2C[C@H](O)C[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: CJTUMEIDUUCTSL-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 616, ALogP 6.31, HBA 5, HBD 2, PSA 76.9, QED 0.32
Compound (SMILES): COC[C@@H]1C[C@@H](OC)CN1c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIKey: NBVJDXUVAJKVDC-FCHUYYIVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 644.06, ALogP 7.62, HBA 5, HBD 0, PSA 54.9, QED 0.24
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC[C@H](O)[C@H]2CO)cc1-c1ccccc1Cl
InChIKey: HATNRBQJMSRMEP-RPWUZVMVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 616, ALogP 6.31, HBA 5, HBD 2, PSA 76.9, QED 0.32
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: ANJWGYQQGXYHGI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 501.63, ALogP 3.62, HBA 6, HBD 1, PSA 73.32, QED 0.45
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: XMFURVIUEDHOAW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 470.57, ALogP 4.07, HBA 5, HBD 1, PSA 70.08, QED 0.4
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: KZQWOLUPIXABFR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.59, ALogP 4.46, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cc(O)cc(c34)C2=O)CC1
InChIKey: WCGAHWOFNPWVLF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.6, ALogP 4.02, HBA 6, HBD 2, PSA 90.31, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccsc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CZLKYBMELHYQKY-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.93, ALogP 1.96, HBA 8, HBD 4, PSA 115.93, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nn2)s1
InChIKey: PVEDKPWLRNMVDV-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 462.96, ALogP 2.27, HBA 8, HBD 4, PSA 115.93, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccccc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VGKYRHWUGIMESY-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 442.9, ALogP 1.9, HBA 7, HBD 4, PSA 115.93, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KIWLHMCENZSFQB-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.89, ALogP 2.04, HBA 7, HBD 4, PSA 115.93, QED 0.46
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O
InChIKey: XSVVVCKGALYFJB-IZZDOVSWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.77, ALogP 2.64, HBA 6, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): O=C(Oc1cccc2c(O)cccc12)c1ccc(Cl)cc1Cl
InChIKey: UUDFEBGTUHNTAR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.17, ALogP 5.07, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)C2c2ccc(Br)cc2)cc1
InChIKey: ZLZBKDGPYNICKA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.32, ALogP 5.25, HBA 4, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3c(O)cccc23)cc1
InChIKey: HZXSNLWOQCAWLX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.31, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): CN(C)C(=O)Nc1cccc2n1cc(-c1ccc(OC(=O)N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: KUPRNZAWWAUTLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.44, ALogP 2.58, HBA 4, HBD 1, PSA 70.17, QED 0.71
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3ccccc3[n+]2C)cc1.[I-]
InChIKey: IUBSRCGCFIHPDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 282.32, ALogP 2.15, HBA 3, HBD 1, PSA 46.62, QED 0.73
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3c(C)cccc3[n+]2C)cc1.[I-]
InChIKey: RSFRIPPOKSVKGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.35, ALogP 2.46, HBA 3, HBD 1, PSA 46.62, QED 0.74
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3c(NC(C)=O)cccc3[n+]2C)cc1.[I-]
InChIKey: IWYMJDVHGJFROW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.38, ALogP 2.11, HBA 4, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2cn3ccccc3[n+]2C)c1.[Cl-]
InChIKey: LCUVZRYJYQEICF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.35, ALogP 2.49, HBA 3, HBD 0, PSA 37.83, QED 0.68
Compound (SMILES): Cc1cccc2n1cc(-c1cccc(OC(=O)N(C)C)c1)[n+]2C.[Cl-]
InChIKey: LEHZTCUISZKBKS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 310.38, ALogP 2.8, HBA 3, HBD 0, PSA 37.83, QED 0.68
Compound (SMILES): O=C1CNc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc2C1
InChIKey: WNCPQDOVHICUNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 389.5, ALogP 4.21, HBA 5, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): O=C(CCOCCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: IXKSPYNBVOXXMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 533.12, ALogP 6.6, HBA 4, HBD 3, PSA 79.04, QED 0.17
Compound (SMILES): COc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)ccc1N1CCC(NC2=NCCCN2)CC1
InChIKey: YYKYFRLZWKUEIZ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor human VSMC assessed as inhibition of vitronectin-induced cell adhesion
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.66, ALogP 0.76, HBA 9, HBD 5, PSA 161.46, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3cccc4cc(OC)cc(c34)C2=O)CC1
InChIKey: QHVVLKFHHKIOJI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.62, ALogP 4.32, HBA 6, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): COc1cc2c3c(cccc3c1)C(=O)N(CC1CCN(CC(O)COc3ccccc3C(C)C)CC1)C2=O
InChIKey: NQCMFGYMKMHVQO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.64, ALogP 4.72, HBA 6, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: ZRTLUFPYPDJNIH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.54, ALogP 3.16, HBA 5, HBD 1, PSA 70.08, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: HTODTPFUFZLFBO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human adrenergic beta-1 receptor expressed in CHOK1 cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.55, ALogP 3.56, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nn2)c1
InChIKey: DLLHEMSQLDZUNS-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.93, ALogP 1.91, HBA 8, HBD 4, PSA 125.16, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SDRMUEBOQBGYMX-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.89, ALogP 1.3, HBA 8, HBD 4, PSA 128.82, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc5c(c4)OCO5)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SQMNHLLVXKXCMD-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.91, ALogP 1.63, HBA 9, HBD 4, PSA 134.39, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc5c(c4)OCCO5)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SOYYFQTUYHOTJP-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 500.94, ALogP 1.67, HBA 9, HBD 4, PSA 134.39, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3c(O)cccc23)cc1
InChIKey: OVLHNTSKNMSMCX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1CCc2cc(O)ccc2C1
InChIKey: WXGDFQBKLWJZDU-ZDGQEMPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.65, ALogP 4.64, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1CCc2cc(O)ccc2C1
InChIKey: WXGDFQBKLWJZDU-SHJHSYIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.65, ALogP 4.64, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CO1
InChIKey: VUCUGZSKBWVGSF-VMGNSXQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.62, ALogP 3.98, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2cn3c(Cl)cccc3[n+]2C)c1.[Cl-]
InChIKey: ODGSIFKLOZLWRU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.8, ALogP 3.14, HBA 3, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2cn3c(C(F)(F)F)cccc3[n+]2C)c1.[Cl-]
InChIKey: UAYYCYOHQQVJMM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.35, ALogP 3.51, HBA 3, HBD 0, PSA 37.83, QED 0.65
Compound (SMILES): COc1cccc2n1cc(-c1cccc(OC(=O)N(C)C)c1)[n+]2C.[Cl-]
InChIKey: OSKNQBJWWCTIBX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 326.38, ALogP 2.5, HBA 4, HBD 0, PSA 47.06, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc2n1cc(-c1cccc(OC(=O)N(C)C)c1)[n+]2C.[Cl-]
InChIKey: WMEMCMQXRWVXIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.4, ALogP 2.45, HBA 4, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3ccccc3[n+]2C)c1.[I-]
InChIKey: ACYVLHOOSGPHHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 282.32, ALogP 2.15, HBA 3, HBD 1, PSA 46.62, QED 0.73
Compound (SMILES): c1ccc(CN2CCC(CNc3nsc4ccccc34)CC2)cc1
InChIKey: RTIIFSJFUWPGNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 337.49, ALogP 4.62, HBA 4, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): c1ccc(CN2CCC(CNc3n[nH]c4ccccc34)CC2)cc1
InChIKey: YAQNHPBYWUEFCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.44, ALogP 3.89, HBA 3, HBD 2, PSA 43.95, QED 0.75
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: VVHBVIYSSIUBAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.67, ALogP 6.91, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: NRTNJADFJCRFNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)Cc1ccccc1
InChIKey: QDMQSDWGWSGNCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.6, ALogP 3.65, HBA 5, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)Cc1ccccc1
InChIKey: SSLBYIAJNRQECX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.61, ALogP 3.21, HBA 6, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): O=C(CCOCCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: YQQLXSBICNXWQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.14, ALogP 6.99, HBA 4, HBD 3, PSA 79.04, QED 0.15
Compound (SMILES): O=C(CCOCCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QUZYOFQJXMGVPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.17, ALogP 7.38, HBA 4, HBD 3, PSA 79.04, QED 0.13