lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ncccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: MTFKYKNIAONGHD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIKey: KWJTYPOQTXWLHU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: SSVPMKGPRCBPJY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1
InChIKey: ROQKQYJTPICBKQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: YODHJWDWGCFTKW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)NCc1ccco1
InChIKey: JJZBKPYFWMPUOM-PWRGDLIESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.38, ALogP -1.97, HBA 8, HBD 7, PSA 190.59, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=S)Nc1ccccc1F
InChIKey: DHPOMTDOSQUMAQ-OVJXPFRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 443.45, ALogP -0.93, HBA 7, HBD 7, PSA 160.38, QED 0.26
Compound (SMILES): COc1ccccc1NC(=S)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIKey: PWVMOXQLTACAKR-IUNOTWKLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 89600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.49, ALogP -1.06, HBA 8, HBD 7, PSA 169.61, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=S)NCCCl
InChIKey: UQKUOAYHTWIFMU-RULNCXCMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.86, ALogP -2.36, HBA 7, HBD 7, PSA 160.38, QED 0.17
Compound (SMILES): CCCCNC(=S)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIKey: KZXSWIMYIVIGRQ-NRFQWKTPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 405.47, ALogP -1.79, HBA 7, HBD 7, PSA 160.38, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: JAIZUOQWPCTIFL-XMLKLZHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 54350 nM (pChEMBL 4.260000228881836)
Descriptors: MW 433.41, ALogP -2.65, HBA 8, HBD 8, PSA 214.75, QED 0.19
Compound (SMILES): CC1(C)OC[C@H](C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-MUMRKEEXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: KILYFHYTMDFZTB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 529.49, ALogP 2.57, HBA 7, HBD 2, PSA 133.32, QED 0.22
Compound (SMILES): Cl.NC1CCC2(CCCCC2)CC1
InChIKey: GGRJLXHNQKZAPJ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus M2 channel V27A mutant after 2 mins by voltage clamp assay
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 167.3, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): C1CCC2(CC1)CCNCC2.Cl
InChIKey: XDRWSBJRLMRJKA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus wild type M2 proton channel infected in Xenopus laevis oocytes after 2 mins by TEVC assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 153.27, ALogP 2.32, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: ASTBUVHOVFGCAV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cc(F)c(Br)cc1F
InChIKey: IBSATFGFOWJZGR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 582.42, ALogP 7.43, HBA 4, HBD 3, PSA 86.63, QED 0.19
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: PBBRVIDXAVIVMM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 630.44, ALogP 8.05, HBA 5, HBD 3, PSA 95.86, QED 0.18
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc2ncccc2c1
InChIKey: NZGDIEANSDPNEK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 518.59, ALogP 6.93, HBA 5, HBD 3, PSA 99.52, QED 0.23
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccs1
InChIKey: JISVMBXMEWXOEV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.58, ALogP 6.45, HBA 5, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccccc1
InChIKey: JLXZFOKLMHPLGF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 467.55, ALogP 6.39, HBA 4, HBD 3, PSA 86.63, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: DLRAMIGUNIVXQM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.54, ALogP 6.29, HBA 6, HBD 3, PSA 129.77, QED 0.18
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1
InChIKey: ZQSAATAMFMCMHN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 512.54, ALogP 6.29, HBA 6, HBD 3, PSA 129.77, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: CJPPUTUNHZPJHQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 512.54, ALogP 6.29, HBA 6, HBD 3, PSA 129.77, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c([N+](=O)[O-])c1
InChIKey: GZVDERFVDSHSCO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 557.54, ALogP 6.2, HBA 8, HBD 3, PSA 172.91, QED 0.16
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: SDMSSGPAXATLCG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.56, ALogP 6.26, HBA 5, HBD 3, PSA 110.42, QED 0.27
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1
InChIKey: YSBHKVGWAMNYOM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.56, ALogP 6.26, HBA 5, HBD 3, PSA 110.42, QED 0.27
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: BRSBCJRIEZKSFB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.56, ALogP 6.26, HBA 5, HBD 3, PSA 110.42, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccccc1F
InChIKey: CYYYSDGFHQVDLC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.54, ALogP 6.52, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccc(F)c1
InChIKey: TUMIZHMXNVAABX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 485.54, ALogP 6.52, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(F)cc1
InChIKey: MXENEKOPHDKRPJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.54, ALogP 6.52, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccc(O)c1
InChIKey: HLLKCGQPNWBZKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 483.55, ALogP 6.09, HBA 5, HBD 4, PSA 106.86, QED 0.24
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(O)cc1
InChIKey: MOMDFEBSOGEQSD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 483.55, ALogP 6.09, HBA 5, HBD 4, PSA 106.86, QED 0.24
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: NRHCLVLJPWLSKO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.57, ALogP 6.69, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1
InChIKey: RGXHUCZOKAQZKA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.57, ALogP 6.69, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: RYDCJVVFSHANJH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.57, ALogP 6.69, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: AJKBVOKBNKWIQX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.6, ALogP 6.34, HBA 5, HBD 4, PSA 115.73, QED 0.21
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: RGAHPIOAYBBRAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 473.47, ALogP 5.89, HBA 4, HBD 3, PSA 86.63, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)cccc21
InChIKey: OIWSTPKQQPZLRW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.57, ALogP 6.78, HBA 5, HBD 2, PSA 79.53, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)cc21
InChIKey: LUKOQVFCPVSXGQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta microsomal 17betaHSD2 using [3H]E2 as substrate after 20 mins by radioflow detection assay
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 491.57, ALogP 6.78, HBA 5, HBD 2, PSA 79.53, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: MFKLCGLURUECTR-BSASBJRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.39, ALogP -4.43, HBA 9, HBD 9, PSA 257.84, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)N[C@H](CC(N)=O)C(=O)O
InChIKey: MFKLCGLURUECTR-NGSWQEISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.39, ALogP -4.43, HBA 9, HBD 9, PSA 257.84, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SFQSJLXWSCXICB-KSHWUYIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 462.41, ALogP -4.04, HBA 9, HBD 9, PSA 257.84, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=O)NCC(=O)NCC(=O)O
InChIKey: YRFWVFXHRUXKFR-YOLTXAATSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 448.39, ALogP -4.56, HBA 9, HBD 9, PSA 243.85, QED 0.15
Compound (SMILES): Cc1cccc(C)c1Nc1cccc(C(=O)O)c1
InChIKey: UZFKWYZJRFXDGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: FUMRJGBEMSCDNN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 299.28, ALogP 3.03, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: ITCTUKOBYWLACJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.23, ALogP 4.06, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIKey: ZUDZDQKQVGCTJF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2OC(F)(F)F)c1
InChIKey: HFSWRPGDODJFLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.23, ALogP 3.94, HBA 5, HBD 2, PSA 101.7, QED 0.63
Compound (SMILES): O=C(O)c1cccc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: VACMCMGAOZNHHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.23, ALogP 5.17, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1cc(Nc2cccc(C(=O)O)c2)cc(OC)c1
InChIKey: WLULUUUPKWKTDE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): Cc1cc(C)cc(Nc2cccc(C(=O)O)c2)c1
InChIKey: ROTNZPCJOMPIKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C(O)c1cccc(Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIKey: OMZJXJHKLDPVNI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.25, ALogP 2.52, HBA 4, HBD 4, PSA 123.93, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: DYOKQJIZECPOJL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1ccccc1Nc1ccc(C(=O)O)cc1
InChIKey: QVPCGPXETWLTDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: IRGNIVGPRVVDLB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1cccc(Nc2ccc(C(=O)O)cc2)c1
InChIKey: PHNZDYJIQWLXQF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): Cc1cccc(Nc2ccc(C(=O)O)cc2)c1
InChIKey: PTHMPNASBFVZBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SPWISUSNVKQQAC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: NDXFEWROUZQZHV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCOc1cc(C(=O)OCc2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc(OCC)c1OCC
InChIKey: KFSRDXAZIINLJH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.49, ALogP 5.72, HBA 8, HBD 0, PSA 110.27, QED 0.2
Compound (SMILES): CC1CCCCC1NC(=O)C(c1ccccc1Cl)N(CCc1ccccc1Cl)C(=O)CCl
InChIKey: FUADBYKFTGCKPV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 495.88, ALogP 6.04, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COc1cc(C(=O)OCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIKey: FWNWCOVZKQLXHD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay
Measurement: IC50 = 33370 nM (pChEMBL 4.480000019073486)
Descriptors: MW 413.38, ALogP 4.24, HBA 8, HBD 0, PSA 110.27, QED 0.31
Compound (SMILES): CCOc1cc(C(=O)OCc2ccc(-c3ccccc3)o2)cc(OCC)c1OCC
InChIKey: NKFRGDCNEUGSCS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.47, ALogP 5.5, HBA 6, HBD 0, PSA 67.13, QED 0.41
Compound (SMILES): COc1cc(COC(=O)c2ccc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: OBCOHPZTBGFKMG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Competitive inhibition of human recombinant PDE7A1 using 5 nM to 2 uM cAMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 368.39, ALogP 4.33, HBA 6, HBD 0, PSA 67.13, QED 0.58
Compound (SMILES): COc1cc(COC(=O)c2ccc(-c3ccccc3C(F)(F)F)o2)cc(OC)c1OC
InChIKey: HOVKCNXSFFJEQX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.38, ALogP 5.35, HBA 6, HBD 0, PSA 67.13, QED 0.47
Compound (SMILES): COc1cc(COC(=O)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIKey: APSJFDMJHQKYEI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 447.83, ALogP 4.89, HBA 8, HBD 0, PSA 110.27, QED 0.27
Compound (SMILES): COc1cc(COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIKey: SPLKSOTTYMBHHI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.38, ALogP 4.24, HBA 8, HBD 0, PSA 110.27, QED 0.31
Compound (SMILES): COc1cc(CNC(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)cc(OC)c1OC
InChIKey: GCLHWMMVABGRHR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Competitive inhibition of human recombinant PDE7A1 using 5 nM to 2 uM cAMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.43, ALogP 4.12, HBA 7, HBD 1, PSA 113.07, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
InChIKey: CGCQYSKWKUAJTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 289.29, ALogP 2.77, HBA 3, HBD 2, PSA 66.37, QED 0.49
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](O)[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: PUIQTSMVCPQFQY-FBQZJRKBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 3B protease
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 563.67, ALogP 1.35, HBA 9, HBD 4, PSA 160.65, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](OCc3ccccc3)[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: LXWSZVNQFCAZKP-KLGVQLDVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 3B protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 653.8, ALogP 3.57, HBA 9, HBD 3, PSA 149.65, QED 0.22
Compound (SMILES): COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@@H]21
InChIKey: HVEXFKWATSITDD-IAGKRMBSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 3B protease
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 621.75, ALogP 2.02, HBA 10, HBD 3, PSA 158.88, QED 0.2
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(Cl)cc2)cc1
InChIKey: MIRXFGLNADSLFU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(Br)cc2)cc1
InChIKey: YDGQECFWLPULHI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 292.13, ALogP 3.89, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): COc1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: BIARCVIEBIHXON-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: VICFCQQQOPXTJU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: STOJRFGHCKRSBF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1
InChIKey: JGFIUFCBEWNBDN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): COc1ccc(Nc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: JWNGCVQIWRZGAR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2)c1
InChIKey: PAQHQPHOJXVFSS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1cc(Nc2ccc(C(=O)O)cc2)cc(OC)c1
InChIKey: GHCKWGFVWNFKKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(I)c(=O)[nH]c1=O
InChIKey: QNFFQALEPULKCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 386.19, ALogP 1.73, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CCOCn1c(Cc2cc(C)cc(C)c2)c(I)c(=O)[nH]c1=O
InChIKey: QULZTIRSUVIDDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.24, ALogP 2.34, HBA 4, HBD 1, PSA 64.09, QED 0.76
Compound (SMILES): CCOCn1c(Cc2cc(F)cc(F)c2)c(I)c(=O)[nH]c1=O
InChIKey: BUUHDWKIYSNFDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 422.17, ALogP 2, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Cc2ccccc2)c1I
InChIKey: DZMYZUPNSMGTEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.26, ALogP 2.91, HBA 4, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): Cc1cc(C)cc(Cc2c(I)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIKey: JHPFXXSFWCODRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.31, ALogP 3.52, HBA 4, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Cc2cc(F)cc(F)c2)c1I
InChIKey: OXSVGZCCNVYPAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.24, ALogP 3.18, HBA 4, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(Br)c(=O)[nH]c1=O
InChIKey: GHIMWZWKMMINDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 339.19, ALogP 1.88, HBA 4, HBD 1, PSA 64.09, QED 0.9
Compound (SMILES): CCOCn1c(Cc2cc(C)cc(C)c2)c(Br)c(=O)[nH]c1=O
InChIKey: SDPMYZMMNOKVFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.24, ALogP 2.5, HBA 4, HBD 1, PSA 64.09, QED 0.88
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Cc2ccccc2)c1Br
InChIKey: MPHUGABHEOCXEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.26, ALogP 3.06, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Cc2c(Br)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIKey: DLUINPJNECTRBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.31, ALogP 3.68, HBA 4, HBD 1, PSA 64.09, QED 0.65
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(N(C)C)c(=O)[nH]c1=O
InChIKey: VQMBQEBBNCRMDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 303.36, ALogP 1.19, HBA 5, HBD 1, PSA 67.33, QED 0.87
Compound (SMILES): CCOCn1c(Cc2cc(C)cc(C)c2)c(N(C)C)c(=O)[nH]c1=O
InChIKey: AXDQTVHZYRQIIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 331.42, ALogP 1.8, HBA 5, HBD 1, PSA 67.33, QED 0.88
Compound (SMILES): CN(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: FUCYSTKEKHXIGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.43, ALogP 2.37, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): Cc1cc(C)cc(Cc2c(N(C)C)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIKey: HGABZLMUWONTSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.49, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(I)c(N)nc1=O
InChIKey: GVSMIIJFRWPZKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.2, ALogP 2.01, HBA 5, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): CCOCn1c(Cc2cc(C)cc(C)c2)c(I)c(N)nc1=O
InChIKey: OMLLFSNKOSBLPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.26, ALogP 2.63, HBA 5, HBD 1, PSA 70.14, QED 0.77
Compound (SMILES): COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
InChIKey: KYSZMTKRAGNSIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.29, ALogP 2.47, HBA 4, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1nccc21
InChIKey: BKCIYHURJAYXPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.26, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: YIASLOJXQZWFKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.28, ALogP 2.16, HBA 4, HBD 2, PSA 79.26, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1
InChIKey: WHXDMJZCMZLHDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 1.86, HBA 5, HBD 2, PSA 88.49, QED 0.53