lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccc(F)cc3)c(=O)c2c1
InChIKey: QVURITJTOBJZDG-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 392.39, ALogP 2.81, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): COc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)cc1
InChIKey: ZXSWLJADRKCNGB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.43, ALogP 2.68, HBA 8, HBD 1, PSA 99.24, QED 0.53
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Br)cc3)c(=O)c2c1
InChIKey: SIFUUCXYUMRGEI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.3, ALogP 3.44, HBA 7, HBD 1, PSA 90.01, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)cc1
InChIKey: JHDZAEOPEFOVMY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1
InChIKey: KXVHTOJUXOKJOL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.85, ALogP 3.33, HBA 7, HBD 1, PSA 90.01, QED 0.52
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)c(C)c1
InChIKey: KYHKWWFZYPCNDA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 402.45, ALogP 3.29, HBA 7, HBD 1, PSA 90.01, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)c(F)c1
InChIKey: HJKSWNDSPGJORC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.42, ALogP 3.12, HBA 7, HBD 1, PSA 90.01, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)cc2c1=O
InChIKey: OJLKCGKZIRIPPR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.42, ALogP 3.12, HBA 7, HBD 1, PSA 90.01, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)c(Br)c1
InChIKey: JJEUNTYCNBLIET-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 467.32, ALogP 3.74, HBA 7, HBD 1, PSA 90.01, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)cc2c1=O
InChIKey: ZQUNZOWVCHUPPT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 422.87, ALogP 3.63, HBA 7, HBD 1, PSA 90.01, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)c(Cl)c1
InChIKey: ZIDUDLWDYZRQPE-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.87, ALogP 3.63, HBA 7, HBD 1, PSA 90.01, QED 0.51
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1
InChIKey: SWEQWYFWMUNIGV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.37, ALogP 2.36, HBA 7, HBD 1, PSA 90.01, QED 0.57
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1F
InChIKey: WLEJDSUDDHGCTO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.36, ALogP 2.5, HBA 7, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): [N-]=[N+]=Nc1nc2c(=O)n3cnc2n1CCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]3[C@H](O)[C@@H]1O
InChIKey: OIYDUXHNCXCYGC-QYVSTXNMSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.29, ALogP 0.2, HBA 14, HBD 4, PSA 253.45, QED 0.17
Compound (SMILES): O=c1c2ncn3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCCC3)[C@@H](O)[C@H]1O
InChIKey: MXXAFFIXQHGXIP-IDTAVKCVSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482.28, ALogP -0.74, HBA 13, HBD 4, PSA 204.69, QED 0.34
Compound (SMILES): O=c1c2nc(Br)n3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCCCC3)[C@@H](O)[C@H]1O
InChIKey: OSIRUNNIASPRNN-QYVSTXNMSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 561.18, ALogP 0.02, HBA 13, HBD 4, PSA 204.69, QED 0.25
Compound (SMILES): Nc1nc2c(=O)n3cnc2n1CCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]3[C@H](O)[C@@H]1O
InChIKey: XJANHQILQVKLBQ-QYVSTXNMSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 497.29, ALogP -1.16, HBA 14, HBD 5, PSA 230.71, QED 0.27
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2cccs2)C(=N)N)[C@H]1NC(C)=O
InChIKey: HHNXLHVCUBWCJT-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.55, ALogP 2.31, HBA 5, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: JMLAIPASNFVHQB-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.52, ALogP 2.24, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(C(C)C)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: MBTZSHZRKWQPLT-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.6, ALogP 3.37, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2OC)C(=N)N)[C@H]1NC(C)=O
InChIKey: RKUIKBULKBAEKC-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.55, ALogP 2.25, HBA 5, HBD 4, PSA 137.97, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(-c3ccccc3)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: DVLZWLMDRYHSJY-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.62, ALogP 3.91, HBA 4, HBD 4, PSA 128.74, QED 0.29
Compound (SMILES): CCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: FOBYPVUTMKWMOS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.48, ALogP 1.45, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: MYLCSLDTDYWTAM-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.51, ALogP 1.7, HBA 4, HBD 4, PSA 128.74, QED 0.35
Compound (SMILES): CCCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DCOVCPHGKHWFHJ-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.53, ALogP 2.23, HBA 4, HBD 4, PSA 128.74, QED 0.24
Compound (SMILES): CCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: AIKMGHKNMALYIK-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.51, ALogP 1.84, HBA 4, HBD 4, PSA 128.74, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: FGNFWEVSPBDMTE-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 396.53, ALogP 2.09, HBA 4, HBD 4, PSA 128.74, QED 0.33
Compound (SMILES): CCC(CC)CN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: YZOJCRLYJDNFSE-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.56, ALogP 2.48, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCCc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: OTCRDVYALLIGLU-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.58, ALogP 2.68, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: UVEYGLMSNYNFPA-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.52, ALogP 2.87, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CCCCN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DWAAMBNIPRFPIV-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.46, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCC(C)C)[C@H]1NC(C)=O
InChIKey: ALAHZPBFSZUJCD-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.46, ALogP 2.09, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccs2)[C@H]1NC(C)=O
InChIKey: BPGZCCJLABIAJA-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.51, ALogP 2.7, HBA 5, HBD 3, PSA 87.66, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2)[C@H]1NC(C)=O
InChIKey: QRMRMLPSHCIGNI-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.48, ALogP 2.64, HBA 4, HBD 3, PSA 87.66, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OC)[C@H]1NC(C)=O
InChIKey: QOLCCLLGNLIAMB-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2O)[C@H]1NC(C)=O
InChIKey: FDCLDMFEMJHDFZ-DFQSSKMNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.48, ALogP 2.34, HBA 5, HBD 4, PSA 107.89, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Cl)[C@H]1NC(C)=O
InChIKey: AOAWHQUBHDEJHU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 408.93, ALogP 3.29, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Br)[C@H]1NC(C)=O
InChIKey: DVNHMULOEBCOQF-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.38, ALogP 3.4, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2F)[C@H]1NC(C)=O
InChIKey: GQXORHHJNMOULU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.47, ALogP 2.78, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2ccccc2)[C@H]1NC(C)=O
InChIKey: OZNFTOQCIJNMRA-MRUDLTSASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.52, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCc2ccccc2)[C@H]1NC(C)=O
InChIKey: XSHYAKVACIHYRB-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.54, ALogP 3.07, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCN)[C@H]1NC(C)=O
InChIKey: RQNKQPQSJRCKJX-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 341.45, ALogP 0.79, HBA 5, HBD 4, PSA 113.68, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2ccco2)[C@H]1NC(C)=O
InChIKey: AQEDHLQMBLGFJJ-ICDZXHCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.57, ALogP 3.81, HBA 6, HBD 3, PSA 110.03, QED 0.43
Compound (SMILES): C=CCOc1ccccc1CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: SQZRQUZEBBCTFU-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.55, ALogP 3.2, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LLHTUGRWLRRIHA-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2-c2ccccc2)[C@H]1NC(C)=O
InChIKey: PPTKCIFSRDCDKI-DCMFLLSESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 526.68, ALogP 5.97, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: YDCPBCKJEDRRRN-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 21.27 nM (pChEMBL 7.670000076293945)
Descriptors: MW 456.61, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccccc1
InChIKey: JOBIQSOOVLBJSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 552.48, ALogP 5.23, HBA 5, HBD 3, PSA 112.94, QED 0.29
Compound (SMILES): COc1ccc(NC(=S)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SARWKQZHFVAKFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 582.51, ALogP 5.24, HBA 6, HBD 3, PSA 122.17, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Cl)cc1
InChIKey: OHUDRQHAHCSICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 586.92, ALogP 5.89, HBA 5, HBD 3, PSA 112.94, QED 0.25
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QUURTIORVKVBCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 597.48, ALogP 5.14, HBA 7, HBD 3, PSA 156.08, QED 0.16
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Br)cc1
InChIKey: SWOWSOIJYNFICX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 631.38, ALogP 6, HBA 5, HBD 3, PSA 112.94, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(I)cc1
InChIKey: ZSXKEGXRVOAVCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 678.38, ALogP 5.84, HBA 5, HBD 3, PSA 112.94, QED 0.18
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OEKODEVBUOYONB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 631.56, ALogP 3.88, HBA 7, HBD 4, PSA 173.1, QED 0.23
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)cc1
InChIKey: DBCGXMHNSUKOFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 566.51, ALogP 5.34, HBA 6, HBD 3, PSA 109.66, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NS(=O)(=O)c1ccccc1
InChIKey: IKPZVQZEDOLCAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 557.45, ALogP 4.23, HBA 6, HBD 2, PSA 135.05, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MUQCGUQGTXYBKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 571.48, ALogP 4.54, HBA 6, HBD 2, PSA 135.05, QED 0.35
Compound (SMILES): Nc1nc(=O)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: HHUNJXUYIOPKCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 460.31, ALogP 2.37, HBA 6, HBD 3, PSA 136.86, QED 0.43
Compound (SMILES): Nc1nc(=S)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: TVMSHOVHQZAERD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.38, ALogP 3.74, HBA 6, HBD 3, PSA 119.79, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1
InChIKey: QZMJGVJFLNVCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 493.43, ALogP 4.82, HBA 5, HBD 3, PSA 96.67, QED 0.36
Compound (SMILES): C/C(S)=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZDYJLNOGZWQHNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.39, ALogP 4.41, HBA 5, HBD 2, PSA 101.24, QED 0.33
Compound (SMILES): Cc1nc(S)c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: SFEUWZWDJUJKQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 475.39, ALogP 4.09, HBA 6, HBD 2, PSA 90.87, QED 0.35
Compound (SMILES): CC(=O)CC(=O)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JPVYQIISMMKRPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 501.36, ALogP 3.34, HBA 6, HBD 2, PSA 135.05, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)c1ccc(Br)cc1
InChIKey: QPKBOSLBNMSUAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 600.29, ALogP 5.44, HBA 5, HBD 2, PSA 117.98, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIKey: RMAKRKCLVDKPKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 625.5, ALogP 5.62, HBA 7, HBD 1, PSA 117.05, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nc32)cc1
InChIKey: KASAXVUFAAEBGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 694.39, ALogP 6.93, HBA 7, HBD 1, PSA 117.05, QED 0.21
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1
InChIKey: CEPVPCJQJYBBPL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)cc1
InChIKey: GCTYJBCTHNMQLG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1cccc(N(C)C(=O)c2ccc(-c3ccccc3C)s2)c1
InChIKey: BMWUTJUSOHXWEP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3ccccc3C)s2)c1
InChIKey: SMTZGDUZPXVWHZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)c3ccccc3C)s2)cc1
InChIKey: QZFJAFSVUBQGKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)cc1
InChIKey: UEHXOIDXFNXZAU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)c3ccc(C)cc3)s2)cc1
InChIKey: PWOAAXYVPCOANJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(-c3ccc(C)c(C)c3)s2)cc1
InChIKey: ZLQQRLAGKRIWCP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 335.47, ALogP 5.62, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(Cl)c3)s2)c1
InChIKey: RCHVMXLELLTODJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 341.86, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1cccc(N(C)C(=O)c2ccc(-c3cccc(Cl)c3)s2)c1
InChIKey: HANOFHAXORHMGQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.86, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)N(C)c3cccc(C)c3)s2)c1
InChIKey: GCSQBORILKREQY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.43, ALogP 4.7, HBA 3, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)cc2)c1
InChIKey: NCQLSWPWBQCTNR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.42, ALogP 5.25, HBA 1, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): COc1cc(-c2cccc(C)c2)sc1C(=O)N(C)c1cccc(C)c1
InChIKey: RDCHYEGKDNVHQH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.47, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCCc2ccc(/N=C/N3CCCCCC3)cc21)c1ccc(Br)cc1
InChIKey: UJUHTFHNGFYZGT-NWJFTTBMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.41, ALogP 5.79, HBA 2, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): CN1CCN(C(=O)Nc2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1
InChIKey: QTWWLOSRVGQGNN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.5, ALogP 3.27, HBA 3, HBD 2, PSA 64.68, QED 0.84
Compound (SMILES): CN1CCN(c2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1
InChIKey: UNZLKFUZIKASIY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.48, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIKey: NDEBZCZEAVMSQF-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 484.53, ALogP 1.93, HBA 7, HBD 2, PSA 92.37, QED 0.67
Compound (SMILES): CNC(=O)O[C@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIKey: BINISPIGQKOCAF-ZEQRLZLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 482.56, ALogP 2.49, HBA 6, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): Cc1cc2c(c(C)c1Br)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: ZAEJFCCEYBSYJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.12, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1c(Br)c(C)c2c(c1Br)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: MHGZSKAUAPUHJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.01, ALogP 4.62, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: ILHUJLLYTPMLPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.09, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): [3H]C([3H])([3H])c1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: ILHUJLLYTPMLPK-ADGBSPELSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.09, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2N)cc1
InChIKey: IMNQUUIOCJCGSV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 332.74, ALogP 3.66, HBA 6, HBD 3, PSA 101.74, QED 0.68
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(C)=O)cc1
InChIKey: ZPXWZHXHEMSPJU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.78, ALogP 4.04, HBA 6, HBD 3, PSA 104.82, QED 0.64
Compound (SMILES): CCC(=O)Nc1onc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: TWSMBEWMAUAXGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 388.81, ALogP 4.43, HBA 6, HBD 3, PSA 104.82, QED 0.6
Compound (SMILES): CCCC(=O)Nc1onc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: WUUXYMBQLRJCRF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.83, ALogP 4.82, HBA 6, HBD 3, PSA 104.82, QED 0.55
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C(C)C)cc1
InChIKey: QKMQJLLMNRRTJB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.83, ALogP 4.68, HBA 6, HBD 3, PSA 104.82, QED 0.57
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C(C)(C)C)cc1
InChIKey: DXGLAMIYOFRRGF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.86, ALogP 5.07, HBA 6, HBD 3, PSA 104.82, QED 0.55
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)CC(C)C)cc1
InChIKey: MFKOZLZVTYQGHU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.86, ALogP 5.07, HBA 6, HBD 3, PSA 104.82, QED 0.52
Compound (SMILES): CCCCCCCC(=O)Nc1onc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: AYPRMJRBDPUOEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.94, ALogP 6.38, HBA 6, HBD 3, PSA 104.82, QED 0.3
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C2CC2)cc1
InChIKey: DWCUAHBOVUBFHQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.82, ALogP 4.43, HBA 6, HBD 3, PSA 104.82, QED 0.58
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C2CCC2)cc1
InChIKey: VTGMGDYLAKWHJZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.85, ALogP 4.82, HBA 6, HBD 3, PSA 104.82, QED 0.55
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C2CCCC2)cc1
InChIKey: REJPVIRHSRAXOD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.87, ALogP 5.21, HBA 6, HBD 3, PSA 104.82, QED 0.51
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(=O)C2CCCCC2)cc1
InChIKey: MBLAVZXPBZMXHZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.9, ALogP 5.6, HBA 6, HBD 3, PSA 104.82, QED 0.47
Compound (SMILES): CCNC(=O)Nc1onc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: YYNDMYQLAXHUCV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 403.82, ALogP 4.22, HBA 6, HBD 4, PSA 116.85, QED 0.51
Compound (SMILES): COc1ccc(-c2c(-c3cc(Br)c(O)cc3O)noc2NC(C)=O)cc1
InChIKey: LPNPUVWHHAMBGR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.23, ALogP 4.15, HBA 6, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): COc1ccc(-c2c(-c3ccc(O)cc3O)noc2NC(C)=O)cc1
InChIKey: DRZFBNMHSCHMTL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.34, ALogP 3.39, HBA 6, HBD 3, PSA 104.82, QED 0.67
Compound (SMILES): CCc1cc(-c2noc(NC(C)=O)c2-c2ccc(OC)cc2)c(O)cc1O
InChIKey: RLQNKZHIWKJKJE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.39, ALogP 3.95, HBA 6, HBD 3, PSA 104.82, QED 0.63
Compound (SMILES): COc1ccc(-c2c(-c3cc(C(C)(C)C)c(O)cc3O)noc2NC(C)=O)cc1
InChIKey: CFIHEEUEECLNIB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.44, ALogP 4.68, HBA 6, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): COc1ccc(-c2c(-c3cc(C(C)C)c(O)cc3O)noc2NC(=O)C2CC2)cc1
InChIKey: AVNWJTBEPNSVIJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) after 16 hrs by FP enzymatic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.45, ALogP 4.9, HBA 6, HBD 3, PSA 104.82, QED 0.54
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1Cl
InChIKey: YHXJSUYRGXKZMF-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.82, ALogP 3.02, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccccc1Br
InChIKey: ANQSSNVBNAFBNY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.27, ALogP 3.13, HBA 7, HBD 1, PSA 90.01, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2c1=O
InChIKey: DSRQRCUSASPOGU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.4, ALogP 2.67, HBA 7, HBD 1, PSA 90.01, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2c1=O
InChIKey: PXXXUGVUORORLJ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.4, ALogP 2.37, HBA 8, HBD 1, PSA 99.24, QED 0.54
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(F)c1
InChIKey: VIEIICNFNFXRAL-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.36, ALogP 2.5, HBA 7, HBD 1, PSA 90.01, QED 0.55