lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=N)NC(C)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: NOHPEKSBDPSXOM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.79, ALogP 3.22, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): CCC1(c2cccc(-c3cccc(Cl)c3)c2)NC(=N)N(C)C1=O
InChIKey: JDGYHXLXMUDRKO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.82, ALogP 3.61, HBA 2, HBD 2, PSA 56.19, QED 0.9
Compound (SMILES): CC(C)C1(c2cccc(-c3cccc(Cl)c3)c2)NC(=N)N(C)C1=O
InChIKey: VWORSAPPCITGHN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 341.84, ALogP 3.85, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: BMNNJCHHHVKNJT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 339.83, ALogP 3.61, HBA 2, HBD 2, PSA 56.19, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CCC2)C1=O
InChIKey: VZGLDYSDFDRZHL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.85, ALogP 4, HBA 2, HBD 2, PSA 56.19, QED 0.88
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CCCC2)C1=O
InChIKey: TYMVGXIPQGTWEX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.88, ALogP 4.39, HBA 2, HBD 2, PSA 56.19, QED 0.84
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CCCCC2)C1=O
InChIKey: KQNHFKXHVNOELI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 381.91, ALogP 4.78, HBA 2, HBD 2, PSA 56.19, QED 0.8
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(C2(C)CC2)C1=O
InChIKey: JIJODFBAJRFDGM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.85, ALogP 4, HBA 2, HBD 2, PSA 56.19, QED 0.88
Compound (SMILES): CN1C(=N)NC(CC2CC2)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: PKPHSCAXKJAHAV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.85, ALogP 4, HBA 2, HBD 2, PSA 56.19, QED 0.87
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(c2ccccn2)C1=O
InChIKey: GEFNKCOBIWZLQI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.85, ALogP 3.64, HBA 3, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccnc2)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: PNFYDRRJPSSMRN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.85, ALogP 3.64, HBA 3, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2ccncc2)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: WQDRKRNUWIGAKB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.85, ALogP 3.64, HBA 3, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cncnc2)(c2cccc(-c3cccc(Cl)c3)c2)C1=O
InChIKey: IVSABKDCMZRDBN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.84, ALogP 3.04, HBA 4, HBD 2, PSA 81.97, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(c2ncccn2)C1=O
InChIKey: HMRWGTILKDLNSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.84, ALogP 3.04, HBA 4, HBD 2, PSA 81.97, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(Cl)c3)c2)(c2nccs2)C1=O
InChIKey: FGZNPKRHPSRWAL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.88, ALogP 3.7, HBA 4, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: JOMOYZHFIMBZBT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.27, ALogP 4.26, HBA 2, HBD 2, PSA 56.19, QED 0.84
Compound (SMILES): COc1cccc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: NCNMSGOJBLVCOM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 335.41, ALogP 2.96, HBA 3, HBD 2, PSA 65.42, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)C1=O
InChIKey: RCSWOKAWDNQMMD-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.39, ALogP 2.83, HBA 3, HBD 2, PSA 79.98, QED 0.91
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cccnc3)c2)(C2CC2)C1=O
InChIKey: WPHFNWNNCCSZJG-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 306.37, ALogP 2.35, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): COc1cncc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: VBEPQYVSCSCKOC-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.4, ALogP 2.36, HBA 4, HBD 2, PSA 78.31, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(C#N)c3)c2)(C2CC2)C1=O
InChIKey: YNHHKAKPUCUXLP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.38, ALogP 2.22, HBA 4, HBD 2, PSA 92.87, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(F)c3)c2)(C2CC2)C1=O
InChIKey: SYCWNJCJKWUGNM-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 324.36, ALogP 2.49, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCOCC(O)COP(=O)(O)O[C@@H]1C[C@@H](COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2CO)N(C(=O)CCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)C1
InChIKey: XXYSHJWMHNBMPS-CFVKYWFVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 4510.42
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(C)(=O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(C)(=O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(C)(=O)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: CMMROMAIEJESHS-FZJCYGCTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 4262.45
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(C)(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(C)(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(C)(=O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: SDUJKGMHVYFQHR-FZJCYGCTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 4262.45
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(C)(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(C)(=O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(C)(=O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: OCYCJENTLYSSKA-FZJCYGCTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 4262.45
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(S)OCCCCCCNC(=S)Nc3ccc(-c4c5cc(Br)c(=O)c(Br)c-5oc5c(Br)c(O)c(Br)cc45)c(C(=O)O)c3)[C@@H](COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: DODMZNFPNFKNSU-ANBLZQIESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 4445.11
Compound (SMILES): Nc1cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)ccn1
InChIKey: KTQSZJCWWPKLNW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1cccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: XEKLRHDGXYAGIK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
InChIKey: UKTNDHDKOFVMKY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)cnn1
InChIKey: RUPXXJVRGLBQAP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1cnnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
InChIKey: FKIKEVMYUWQWDY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: CQNLZLUWQRHCES-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1nsc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: MRPBYAYJSNBHLC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.79, ALogP 4.31, HBA 6, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)ns1
InChIKey: OJYUNLWWYUHWNR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.79, ALogP 4.31, HBA 6, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1nnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)s1
InChIKey: ZYSIRIKAGPHEBH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.79, ALogP 4.31, HBA 6, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1ccnc(Oc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ILQUVYRGIDEDDU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 313.74, ALogP 4.3, HBA 5, HBD 1, PSA 70.26, QED 0.78
Compound (SMILES): Nc1ccnc(Nc2ccc(Nc3ccc(Cl)cc3)cc2)n1
InChIKey: OQISZMUMGWOPOD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.78, ALogP 4.2, HBA 5, HBD 3, PSA 75.86, QED 0.67
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccc(Nc2nccc(N)n2)cc1
InChIKey: WVWFBDNEALDWKB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.8, ALogP 4.22, HBA 5, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2)ccc1Nc1nccc(N)n1
InChIKey: DZIDSOVDEMPYHL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.79, ALogP 4.56, HBA 5, HBD 2, PSA 73.06, QED 0.74
Compound (SMILES): Cc1cc(Nc2nccc(N)n2)ccc1Oc1ccc(Cl)cc1
InChIKey: UBFIQTSBRZABKM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.79, ALogP 4.56, HBA 5, HBD 2, PSA 73.06, QED 0.74
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3cccc(Cl)c3)cc2)n1
InChIKey: GXLQUCURFBINPN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccccc3Cl)cc2)n1
InChIKey: MRPYQYRDAONMAU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: CSMDEJLWCPVNEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.31, ALogP 3.73, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: QRJDTECPLGOOBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.34, ALogP 3.9, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(C4CC4)cc3)cc2)n1
InChIKey: GIQYVHZISTVSOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.38, ALogP 4.47, HBA 5, HBD 2, PSA 73.06, QED 0.73
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)n1
InChIKey: MAXWCQZEDUBJNU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.41, ALogP 5.26, HBA 5, HBD 2, PSA 73.06, QED 0.51
Compound (SMILES): N#Cc1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: RIZAVMPJLRUDKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.33, ALogP 3.47, HBA 6, HBD 2, PSA 96.85, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: KLZNTLGOLYWNDF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.41, ALogP 3, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: WEXTULUGEASECI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.34, ALogP 2.69, HBA 6, HBD 3, PSA 116.15, QED 0.67
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccncc3)cc2)n1
InChIKey: XZXCCFWGPRDEHW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 279.3, ALogP 2.99, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): CN(C)c1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIKey: YJEQRMDGBDCQNR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 321.38, ALogP 3.66, HBA 6, HBD 2, PSA 76.3, QED 0.75
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIKey: UYHQZAYRYVKPCY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.31, ALogP 4.61, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: VFBZQFVDFIBXGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: VUMYRGFVDHGXHW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.32, ALogP 3.59, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: RRCQMMXZKUITON-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 296.31, ALogP 3.73, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3cncc(N)n3)cc2)cc1
InChIKey: RGEBGRLYAPVJLZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.34, ALogP 3.9, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(C4CC4)cc3)cc2)n1
InChIKey: ABYINJFKAFRKKD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.38, ALogP 4.47, HBA 5, HBD 2, PSA 73.06, QED 0.73
Compound (SMILES): N#Cc1ccc(Oc2ccc(Nc3cncc(N)n3)cc2)cc1
InChIKey: MVOLRTPLCOLFNB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 303.33, ALogP 3.47, HBA 6, HBD 2, PSA 96.85, QED 0.77
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIKey: PMMALHFQLZXMOO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.31, ALogP 4.61, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: YBPKUYHMTYRITD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.31, ALogP 4.49, HBA 6, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): CN1C(=N)NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: SZDQNTKTWBPIBH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 340.81, ALogP 3, HBA 3, HBD 2, PSA 69.08, QED 0.9
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: HORHMTMHXZJNQJ-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 344.42, ALogP 2.72, HBA 3, HBD 2, PSA 69.08, QED 0.84
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccco3)cc2)CC2CCC1O2
InChIKey: QOWAEFJRYGURMT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 310.35, ALogP 3.82, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3cccs3)cc2)CC2CCC1O2
InChIKey: DHGOPWYNAIGSII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.42, ALogP 4.29, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3cccn3C)cc2)CC2CCC1O2
InChIKey: PGZFTWRXWCVBCF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.39, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3nccs3)cc2)CC2CCC1O2
InChIKey: OBDQYTHBVATJAH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.4, ALogP 3.69, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3ccco3)c2)CC2CCC1O2
InChIKey: TUQGADGEWNEWII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.82, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3cccs3)c2)CC2CCC1O2
InChIKey: PSBDCZZMKYJTOI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 4.29, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3cccn3C)c2)CC2CCC1O2
InChIKey: OIPFYRVEIJOREG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.39, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cccc(-c3nccs3)c2)CC2CCC1O2
InChIKey: DWPZMURPWZHSTE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.4, ALogP 3.69, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2cnc(-c3cccc(Br)c3)s2)CC2CCC1O2
InChIKey: JZUOHICLNJQBTJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.3, ALogP 4.45, HBA 5, HBD 0, PSA 48.42, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3o2)CC2CCC1O2
InChIKey: LCUHMFPPMNYKDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 0, PSA 48.67, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2nc3ccccc3o2)CC2CCC1O2
InChIKey: JHGBEMIRZAHFKB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 285.3, ALogP 2.71, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2nc3ccccc3s2)CC2CCC1O2
InChIKey: OBYJJYCAMUYQRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP 3.17, HBA 5, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3s2)CC2CCC1O2
InChIKey: SOIKHMSXRURTFX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.38, ALogP 3.78, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3[nH]2)CC2CCC1O2
InChIKey: NGQDNGWLIHIVFJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 283.33, ALogP 3.05, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)C1=C(c2cccs2)CC2CCC1O2
InChIKey: RQDKDYRGZLTUMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 250.32, ALogP 2.63, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccco2)CC2CCC1O2
InChIKey: NPIGZCKXEPXDPK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 234.25, ALogP 2.16, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2cccn2C)CC2CCC1O2
InChIKey: HDQQOCQTLVPRHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 247.29, ALogP 1.9, HBA 4, HBD 0, PSA 40.46, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2nccs2)CC2CCC1O2
InChIKey: NBWNRWXBZFXLJY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 251.31, ALogP 2.02, HBA 5, HBD 0, PSA 48.42, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)o2)CC2CCC1O2
InChIKey: PDIDAKJNGBZUJB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 310.35, ALogP 3.82, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)s2)CC2CCC1O2
InChIKey: ZQVAZFQVPHFFCY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.42, ALogP 4.29, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)n2C)CC2CCC1O2
InChIKey: GRMYHCHFKYUZGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 323.39, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): O=C1C2=C(CC3CCC2O3)c2cc3ccccc3n21
InChIKey: OZMCGVGCODUDNU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 251.28, ALogP 3, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3ccco3)cc1)O2
InChIKey: UKUHBVAGJJSXOV-LSCKAKRGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3cccs3)cc1)O2
InChIKey: LFBAGZZBQAENDV-OQGULXLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 328.43, ALogP 4.24, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3cccn3C)cc1)O2
InChIKey: YOFKXSATJFBEHG-JZRYZNKLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(-c3nccs3)cc1)O2
InChIKey: JIQLOBNPZMPPDO-GRAKBVBRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.42, ALogP 3.63, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccco3)cc1)O2
InChIKey: UKUHBVAGJJSXOV-NRLXWARBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3cccn3C)cc1)O2
InChIKey: YOFKXSATJFBEHG-KXWSQRDISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cccc(-c3ccco3)c1)O2
InChIKey: SDPLHPFPOCEBDS-LSCKAKRGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cccc(-c3cccs3)c1)O2
InChIKey: CCRLYNSHUUHLKL-OQGULXLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.43, ALogP 4.24, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(-c3cccn3C)c1)O2
InChIKey: HYHKAAKSUZBYDJ-KXWSQRDISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1cccc(-c3nccs3)c1)O2
InChIKey: GICLXVPHVQLGJY-BHDPWAOGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.42, ALogP 3.63, HBA 5, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1cc3ccccc3o1)O2
InChIKey: BYLVESCSSPPPGZ-RLWKDEEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 286.33, ALogP 3.26, HBA 4, HBD 0, PSA 48.67, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cc3ccccc3s1)O2
InChIKey: MCODPXUUCUIDSE-UWTNAYQSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.39, ALogP 3.73, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1cc3ccccc3s1)O2
InChIKey: MCODPXUUCUIDSE-AZGFUHLJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.39, ALogP 3.73, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1cc3ccccc3[nH]1)O2
InChIKey: KOKBPPDCKPRXAM-UURUTEADSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 285.34, ALogP 2.99, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cc3ccccc3[nH]1)O2
InChIKey: KOKBPPDCKPRXAM-OXOOOYADSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.34, ALogP 2.99, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1cc3ccccc3[nH]1)O2
InChIKey: KOKBPPDCKPRXAM-RGODHZJXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 285.34, ALogP 2.99, HBA 3, HBD 1, PSA 51.32, QED 0.86
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1ccc(-c3ccccc3)s1)O2
InChIKey: DGHBKKBHNLJPGA-JEGBIIHOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 328.43, ALogP 4.24, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1c1ccc(-c3ccccc3)o1)O2
InChIKey: FXAPJVBMDYZGRB-WZTMSUDTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1cccs1)O2
InChIKey: BFJBGRWXGVSGLZ-LCLYSXEGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 252.34, ALogP 2.57, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1cccs1)O2
InChIKey: BFJBGRWXGVSGLZ-WPAICRMJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human dopamine active transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 252.34, ALogP 2.57, HBA 4, HBD 0, PSA 35.53, QED 0.76