lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1OC(NS(=O)(=O)NO)C=C[C@H]1O
InChIKey: CUGGUHCRMNAZLX-YRZWDFBDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 224.24, ALogP -1.54, HBA 5, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UZISGDYRMAXEPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 668.62, ALogP 7.03, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): O=C(NO)c1cccc(=O)n1O
InChIKey: CZVPFUHVAAJNNN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 170.12, ALogP -0.8, HBA 5, HBD 3, PSA 91.56, QED 0.29
Compound (SMILES): O=c1cc(O)cc(Cc2ccccc2)n1O
InChIKey: FFONDJMUEULHQI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 217.22, ALogP 1.38, HBA 4, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): COc1cccc(Cc2cc(C)cc(=O)n2O)c1
InChIKey: DGGCEGKRLWMHDB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 245.28, ALogP 1.99, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): Cc1cc(Cc2cccc(O)c2)n(O)c(=O)c1
InChIKey: BJEQVSSLHUOXSE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)cc1
InChIKey: LKSUGUXILJWMHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccc(-c3ccc(O)cc3)cc2)n(O)c(=O)c1
InChIKey: GCHAFEZMYHIDIH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 307.35, ALogP 3.36, HBA 4, HBD 2, PSA 62.46, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)c1
InChIKey: HDSJLXOOGNLQBT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): NC(=O)c1cncc(Nc2ccc3ccccc3c2)c1
InChIKey: VSLHLMYYITZVDG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 263.3, ALogP 3.08, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3ccccc3c2)c1
InChIKey: QMCVYXOQOQCULB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 264.28, ALogP 3.13, HBA 3, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): NC(=O)c1cncc(Sc2ccc3ccccc3c2)c1
InChIKey: PNZKIFUFRJYJPC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 280.35, ALogP 3.48, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): NC(=O)c1cncc(Nc2cccc3ccccc23)c1
InChIKey: CCBBNNPSDVJJJI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 263.3, ALogP 3.08, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3ccccc23)c1
InChIKey: MNIXNBSIJVWURX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 264.28, ALogP 3.13, HBA 3, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): NC(=O)c1cncc(Sc2cccc3ccccc23)c1
InChIKey: SANGKCYTAMNMIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 280.35, ALogP 3.48, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cc(Oc4cncc(C(N)=O)c4)ccc23)cc1[N+](=O)[O-]
InChIKey: LDYQOABQTMSMFB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.43, ALogP 4.59, HBA 6, HBD 2, PSA 137.45, QED 0.33
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3c(NC(=O)c4ccccc4)cccc3c2)c1
InChIKey: UKHSBPOBQABGTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cc(Oc4cncc(C(N)=O)c4)ccc23)cc1
InChIKey: SETQPKYYWQWFIA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 397.43, ALogP 4.69, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3c(NC(=O)c4cccc([N+](=O)[O-])c4)cccc3c2)c1
InChIKey: XDLNITCMISPVNF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 428.4, ALogP 4.29, HBA 6, HBD 2, PSA 137.45, QED 0.35
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O
InChIKey: RSMAHTSDYGXRPV-JFLMPSFJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of purified B-Raf (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(Oc4cncc(C(N)=O)c4)cccc23)cc1
InChIKey: BEDBCQRWJHJEPB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 397.43, ALogP 4.69, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4cccc([N+](=O)[O-])c4)cccc23)c1
InChIKey: ANEYNSNFJPBMPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 428.4, ALogP 4.29, HBA 6, HBD 2, PSA 137.45, QED 0.35
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccncc4)cccc23)c1
InChIKey: RFFBKWSYKGYIRL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 384.4, ALogP 3.77, HBA 5, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4cccnc4)cccc23)c1
InChIKey: OKIXDBGDBZMQJU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 384.4, ALogP 3.77, HBA 5, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to serotonin 5-HT2A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)[C@]1(CCCO1)c1ccccc1-2
InChIKey: AWJQWLYQYNSCDJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as [3H]PI metabolism
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)[C@@]1(CCCO1)c1ccccc1-2
InChIKey: AWJQWLYQYNSCDJ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as [3H]PI metabolism
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): Fc1ccc2cnn(N=C3NCCN3)c2c1
InChIKey: IYLGKCYRBQLWIN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human alpha2B adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Fc1cccc2cnn(N=C3NCCN3)c12
InChIKey: NGEQXHFDGLOZSS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human alpha2B adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.22, ALogP 0.49, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: UDVFZVKAWAKSPH-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 285.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.55, ALogP 4.45, HBA 5, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: DBANLJZWKHSELJ-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 536.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.61, ALogP 5.23, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): CNc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: ZRXXPDPCCMADTA-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 301.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.53, ALogP 4.42, HBA 5, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCN(C)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: ZUKUWSQYNLPXOD-CJLVFECKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 434.58, ALogP 4.84, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): CCCN(C)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: NBYRKWCXRBPLLK-HAVVHWLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 390.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.61, ALogP 5.23, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): CCCN(CCC)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: KAFVKDYWFYNONU-NCELDCMTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 954.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 476.66, ALogP 6.01, HBA 5, HBD 0, PSA 42.01, QED 0.37
Compound (SMILES): COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)[O-]
InChIKey: BXVKBNPNUFOKOS-UHFFFAOYSA-N
Target: Bifunctional chorismate mutase/prephenate dehydratase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9J8
Assay: Inhibition of Escherichia coli K-12 EcCM expressed in Escherichia coli BL21 Star (DE3) pLysS using chorismate as substrate assessed as disappearance of chorismate by stopped-flow analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 316.2, ALogP 1.82, HBA 10, HBD 0, PSA 152.02, QED 0.36
Compound (SMILES): CCc1nc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: WUZJRHKAIFSDMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.69, ALogP 7.11, HBA 4, HBD 3, PSA 82.7, QED 0.17
Compound (SMILES): Cc1nc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: XEPUHYVPCYWYRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 477.61, ALogP 6.07, HBA 4, HBD 3, PSA 82.7, QED 0.25
Compound (SMILES): Cc1nc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: OOCKQJHRJFDPCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 505.67, ALogP 6.85, HBA 4, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): Cc1nc(C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: QWENAWZBDMGXSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 533.72, ALogP 7.63, HBA 4, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OLKLOVAJULLISR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.64, ALogP 6.55, HBA 4, HBD 3, PSA 82.7, QED 0.2
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: XKKFXCKMPXLPKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.74, ALogP 8.21, HBA 4, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1
InChIKey: WKAJCZZPMZGMDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 585.73, ALogP 8.35, HBA 4, HBD 3, PSA 82.7, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc3c2[nH]c2ccccc23)cc1
InChIKey: ZXEXKQSBZMYPAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 597.76, ALogP 8.22, HBA 5, HBD 3, PSA 91.93, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTSQNVLOMVPCIW-YTTGMZPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 595.79, ALogP 7.05, HBA 5, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIKey: LBOYVYBBAFDIGX-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 495.67, ALogP 5.4, HBA 4, HBD 4, PSA 81.84, QED 0.23
Compound (SMILES): CC1c2[nH]c3ccccc3c2C[C@@H](C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)N1C(=O)OC(C)(C)C
InChIKey: HLSFNIKGKKTOIA-TWAVRPEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 609.82, ALogP 7.61, HBA 5, HBD 3, PSA 99.35, QED 0.17
Compound (SMILES): CC1N[C@H](C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)Cc2c1[nH]c1ccccc21
InChIKey: HSQBZWURRKNSMR-TXMUIZFDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 509.7, ALogP 5.96, HBA 4, HBD 4, PSA 81.84, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SPJCDWMOZIAYNB-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 583.78, ALogP 6.82, HBA 5, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KADKUQSSIRPDHT-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 483.66, ALogP 5.25, HBA 4, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PVXRLGDBKZOULP-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.7, ALogP 5.43, HBA 4, HBD 4, PSA 98.91, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWMLORBQOYCLSM-LBMZLVLQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]]nociceptin from human ORL1 receptor low affinity binding site expressed in African green monkey COS7 cells after 90 mins by topcount analysis
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 981.21, ALogP -0.98, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.39, ALogP 4.31, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: YKNISNOKAVDJNX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2c(NCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: ZEJCAUGJSXGWIE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: YUGFJKZNDFXBRF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12
InChIKey: DZTKYUPHGYMDEB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: WBBAPMUEBOCQHN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(OC)cc34)c2c1
InChIKey: PXQYFYKYPSFRJV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): Cc1ccc2c(NCCCCCCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: LTACTAZJIYCENM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2c(NCCCCCCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: UZQGZSISQVAYCO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: XGRRECSBDVKHCC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human alpha1B adrenergic receptor transfected in COS1 cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): N=C(N)N[C@@H]1CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: YYVXAXFBIPVEPU-SRVKXCTJSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.38, ALogP -1.59, HBA 4, HBD 6, PSA 146.12, QED 0.28
Compound (SMILES): N=C(N)N1CCC(C(N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CC1
InChIKey: ZQRUPFZEQPUPTB-LSLKUGRBSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.44, ALogP -0.87, HBA 4, HBD 5, PSA 151.32, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIKey: GOEYECACIBFJGZ-NPAGUKBMSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1971.24
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CQZWLVDDIOZTJI-RYUDHWBXSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.4, ALogP -1.21, HBA 4, HBD 6, PSA 160.11, QED 0.19
Compound (SMILES): N=C(N)NC[C@@H]1CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: BFLKQEFSKSGPPF-AVGNSLFASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.41, ALogP -1.34, HBA 4, HBD 6, PSA 146.12, QED 0.27
Compound (SMILES): N=C(N)Nc1cccc(C(N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: YKCDVZGMEHGJGV-MLCCFXAWSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 0.2, HBA 4, HBD 6, PSA 160.11, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: JGVSHHWPQVGYRT-HOTGVXAUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.44, ALogP 0.07, HBA 4, HBD 6, PSA 160.11, QED 0.29
Compound (SMILES): N=C(N)Nc1ccc(C[C@@H](N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: JGVSHHWPQVGYRT-CVEARBPZSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.44, ALogP 0.07, HBA 4, HBD 6, PSA 160.11, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: XBBNZGWNCBWFDK-LKUDQCMESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 423.56, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: QTKDRUABFJMKRT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.29, ALogP 2.34, HBA 4, HBD 3, PSA 108.64, QED 0.76
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HYCMOIGNYNCMRH-APIYUPOTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation of intracellular cAMP production incubated for 1 hr by HTR-FRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.62, ALogP 4.63, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)NN(C#N)CC(=O)N1CCOCC1
InChIKey: FTQLFUOHNOGLNP-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC fluorogenic substrate incubated for 60 mins
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 284.32, ALogP 0.07, HBA 6, HBD 1, PSA 94.9, QED 0.45
Compound (SMILES): CN(C(=O)OC(C)(C)C)N(C#N)CC(=O)N1CCOCC1
InChIKey: BBNDBOWNUASXHH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC fluorogenic substrate incubated for 60 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.34, ALogP 0.41, HBA 6, HBD 0, PSA 86.11, QED 0.43
Compound (SMILES): NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
InChIKey: JKMWZKPAXZBYEH-JWHWKPFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.74, ALogP 6.74, HBA 9, HBD 3, PSA 122.72, QED 0.12
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3cccc(-n4ncc5cncnc54)c3)s1)CC2
InChIKey: NLTMWGNDANWOHE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3cccc(-n4ncc5cncnc54)c3)s1)CC2
InChIKey: URCPGANLXHSKPY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 688.8, ALogP 6.41, HBA 12, HBD 2, PSA 148.25, QED 0.15
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: AUSCDMYCFSINPV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: LMOJCFKMCAPGGY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 688.8, ALogP 6.41, HBA 12, HBD 2, PSA 148.25, QED 0.15
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: LDYWUDKMPUSGDJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 702.82, ALogP 6.8, HBA 12, HBD 2, PSA 148.25, QED 0.14
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4cccn4)cc3)s1)CC2
InChIKey: LYRRMZZQPATMEV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 636.76, ALogP 6.46, HBA 10, HBD 2, PSA 122.47, QED 0.16
Compound (SMILES): CN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIKey: GSBDKZDDNFVAFT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 788.96, ALogP 6.77, HBA 14, HBD 3, PSA 163.52, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2ncnc3c2cnn3-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1
InChIKey: UYKNWWODISPUHU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% FBS by Cell titerGlo reagent based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 844.04, ALogP 6.46, HBA 15, HBD 3, PSA 166.76, QED 0.1
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XWGMBFCMKKHXPR-LJIZCISZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 534.52, ALogP -2.79, HBA 14, HBD 2, PSA 229.99, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DPKJGSWXERJCHN-UUAJXVIYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 548.55, ALogP -2.4, HBA 14, HBD 2, PSA 229.99, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DEFUXWAKEQEQKK-OBKDMQGPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.63, ALogP -1.23, HBA 14, HBD 2, PSA 229.99, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)N2CCC(OS(N)(=O)=O)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VLIFEMCYJRKROE-FQBWVUSXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 574.58, ALogP -1.92, HBA 14, HBD 1, PSA 221.2, QED 0.23
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)N2CC[C@@H](OS(N)(=O)=O)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QLZAODVIWBKIRU-OBRKIGFESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.56, ALogP -2.31, HBA 14, HBD 1, PSA 221.2, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(N)(=O)=O)CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: DVAWPZUUIDNGJH-JHSWVUKBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 618.59, ALogP -2.76, HBA 16, HBD 1, PSA 247.5, QED 0.19
Compound (SMILES): COC(=O)[C@H](CS(N)(=O)=O)NS(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GRIACKIRNZYWNW-PNGDXFRZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 576.56, ALogP -3.18, HBA 15, HBD 2, PSA 247.06, QED 0.18
Compound (SMILES): NS(=O)(=O)OCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VHHIWIMXWFWGMY-ZEBDFXRSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 380.4, ALogP -4.68, HBA 10, HBD 6, PSA 205.71, QED 0.22
Compound (SMILES): NS(=O)(=O)OCCCCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YNSHHLCOQBAAJA-ZIQFBCGOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.48, ALogP -3.51, HBA 10, HBD 6, PSA 205.71, QED 0.18
Compound (SMILES): NS(=O)(=O)OC1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIKey: YWFAXYRITIKYCW-NZFPMDFQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.44, ALogP -4.2, HBA 10, HBD 5, PSA 196.92, QED 0.3
Compound (SMILES): NS(=O)(=O)O[C@@H]1CCN(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIKey: TWZVGIAZMOMKML-JQRWTQJCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.41, ALogP -4.59, HBA 10, HBD 5, PSA 196.92, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: VZRIHFZJVIOJBE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: WLGAALHFJPFRFP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.41, ALogP -0.25, HBA 5, HBD 6, PSA 149.56, QED 0.16
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KJHUVPWNXPXUMQ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 299.37, ALogP 0.23, HBA 5, HBD 4, PSA 113.68, QED 0.41
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to BCL-W (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: Protein Gpr39 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6QR73
Assay: Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIKey: YPAGKZRGNWDPCR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 384.47, ALogP 2.56, HBA 7, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(-c2ccccn2)n1
InChIKey: GORJAELYTTWWQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 348.41, ALogP 3.15, HBA 6, HBD 3, PSA 91.83, QED 0.63
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: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
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: B4URF0
Assay: Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.55, ALogP 2.25, HBA 5, HBD 4, PSA 137.97, QED 0.32