lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3c(NC(=O)c4ccccc4)cccc3c2)c1
InChIKey: UKHSBPOBQABGTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
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 mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of purified mTOR (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(Oc4cncc(C(N)=O)c4)cccc23)cc1[N+](=O)[O-]
InChIKey: BOMNRFCCNNNOIO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 442.43, ALogP 4.59, HBA 6, HBD 2, PSA 137.45, QED 0.33
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 384.4, ALogP 3.77, HBA 5, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c(C)c3cc(OC)c(OC)cc3c[n+]1CC2
InChIKey: FKEQUIIMWJWJEW-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 366.44, ALogP 3.69, HBA 4, HBD 0, PSA 40.8, QED 0.66
Compound (SMILES): CCC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: XEABBCMSPCHDTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 295.34, ALogP 1.73, HBA 2, HBD 3, PSA 101.7, QED 0.58
Compound (SMILES): CCCCC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: PHGKVAMEVAQJAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 323.4, ALogP 2.51, HBA 2, HBD 3, PSA 101.7, QED 0.59
Compound (SMILES): COC1(C)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: PNEDFLKBXQQWII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 295.34, ALogP 1.99, HBA 2, HBD 2, PSA 90.7, QED 0.65
Compound (SMILES): CCC1(OC)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: UNQWXBWBXMAIIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 309.37, ALogP 2.38, HBA 2, HBD 2, PSA 90.7, QED 0.67
Compound (SMILES): COCC1(OC)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: DWVUYDWFNYEMJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 325.37, ALogP 1.62, HBA 3, HBD 2, PSA 99.93, QED 0.66
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CC1)c1ccccc1-2
InChIKey: UKHMQGVNMNPFNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 277.33, ALogP 2.16, HBA 1, HBD 2, PSA 81.47, QED 0.62
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCC1)c1ccccc1-2
InChIKey: RFNDSJMDWJTKDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 305.38, ALogP 2.94, HBA 1, HBD 2, PSA 81.47, QED 0.63
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCOCC1)c1ccccc1-2
InChIKey: NATACNZSBHMGRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 321.38, ALogP 2.18, 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human alpha2A adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human alpha2A adrenoceptor expressed in CHO-K1 cells after 45 mins by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1493.8 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.55, ALogP 4.45, HBA 5, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: WCRRHQFNENGKGX-CJLVFECKSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1457.1 nM (pChEMBL 5.840000152587891)
Descriptors: MW 434.58, ALogP 4.84, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: JNTIUJCQERWHJZ-HKOYGPOVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2441.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 462.63, ALogP 5.62, HBA 5, HBD 0, PSA 42.01, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: DBANLJZWKHSELJ-HAVVHWLPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1384.9 nM (pChEMBL 5.860000133514404)
Descriptors: MW 448.61, ALogP 5.23, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: XSHHSMMZQLGNLB-HKOYGPOVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2817.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.63, ALogP 5.62, HBA 5, HBD 0, PSA 42.01, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCCCCN4CCCCC4)cc3C2=O)cc1
InChIKey: DFYDBTNUDKERKT-LHLOQNFPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2843.8 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.69, ALogP 6.4, HBA 5, HBD 0, PSA 42.01, QED 0.25
Compound (SMILES): CNc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: ZRXXPDPCCMADTA-XSFVSMFZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1640.2 nM (pChEMBL 5.789999961853027)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1271.1 nM (pChEMBL 5.900000095367432)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1417.1 nM (pChEMBL 5.849999904632568)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1769.9 nM (pChEMBL 5.75)
Descriptors: MW 476.66, ALogP 6.01, HBA 5, HBD 0, PSA 42.01, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: GZCGXZBXJSJTIU-RCCKNPSSSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 363.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 434.58, ALogP 4.88, HBA 5, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1cc2c(cc1OCCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: HOPGRWAWBIVWFV-CJLVFECKSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1326.9 nM (pChEMBL 5.880000114440918)
Descriptors: MW 448.61, ALogP 5.27, HBA 5, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COc1cc2c(cc1OCCCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: TUCQFSSTZGTFRV-HAVVHWLPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1129.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.63, ALogP 5.66, HBA 5, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: YNEYELCHZOTOGS-XSFVSMFZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3213.6 nM (pChEMBL 5.489999771118164)
Descriptors: MW 407.51, ALogP 4.39, HBA 5, HBD 0, PSA 48, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: NYUQRXIIWRWVSM-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 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 430.26, ALogP 1.56, HBA 12, HBD 2, PSA 247.16, QED 0.49
Compound (SMILES): COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)[O-]
InChIKey: BXVKBNPNUFOKOS-UHFFFAOYSA-N
Target: Salicylate synthetase, Irp9 (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: Q9X9I8
Assay: Inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate assessed as pyruvate production after 10 mins by microplate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.2, ALogP 1.82, HBA 10, HBD 0, PSA 152.02, QED 0.36
Compound (SMILES): O=C1S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C(=O)N1c1ccccc1
InChIKey: UHDOGMFMIUYZPC-NTUHNPAUSA-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 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 387.33, ALogP 3.45, HBA 8, HBD 1, PSA 143.89, QED 0.48
Compound (SMILES): CCc1nc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: WUZJRHKAIFSDMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 96.9 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)NCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: ONXBROBTQDOBSV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.56, ALogP 5.29, HBA 4, HBD 3, PSA 82.7, QED 0.32
Compound (SMILES): Cc1nc(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: XEPUHYVPCYWYRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 93.6 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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 533.72, ALogP 7.63, HBA 4, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): Cc1nc(C(=O)NCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
InChIKey: PBXMVNNJJHHBCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 561.77, ALogP 8.41, HBA 4, HBD 3, PSA 82.7, QED 0.13
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OLKLOVAJULLISR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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 high affinity binding site expressed in African green monkey COS7 cells after 90 mins by topcount analysis
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 981.21, ALogP -0.98, HBA 12, HBD 16, PSA 407.97, QED 0.02
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)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CVIFIZRDPAGGBL-YNEYNXGLSA-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 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 967.19, ALogP -1.37, HBA 12, HBD 16, PSA 407.97, QED 0.02
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 316 nM (pChEMBL 6.5)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human alpha1A adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
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), 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 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), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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 X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MRGPRC11
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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), 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 332.41, ALogP -1.34, HBA 4, HBD 6, PSA 146.12, QED 0.27
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), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
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), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.56, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=c1nc(/C=C/c2ccc(/C=C/c3cc(C(F)(F)F)[nH]c(=O)n3)cc2)cc(C(F)(F)F)[nH]1
InChIKey: TYVTXRCINABLFO-KQQUZDAGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 24880 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.33, ALogP 4.23, HBA 4, HBD 2, PSA 91.5, QED 0.58
Compound (SMILES): CNc1cc(CCNC(=O)c2ccc3oc(O)nc3c2)nc(-c2ccncc2)n1
InChIKey: AISYNKSKGHMIHC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.4, ALogP 2.4, HBA 8, HBD 3, PSA 126.06, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(OCC[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1
InChIKey: TVAYQJDDDOSXSP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.42, ALogP 1.1, HBA 5, HBD 1, PSA 99.41, QED 0.56
Compound (SMILES): Cc1cc2ncn(CC(O)COc3cccc(C(=O)O)c3)c2cc1C
InChIKey: JWIVYIDXVXMFEQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 3125 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 2.79, HBA 5, HBD 2, PSA 84.58, QED 0.72
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: AZEMTZJTVCMXHI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.35, ALogP 3.42, HBA 3, HBD 3, PSA 95.08, QED 0.65
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-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 3125 nM (pChEMBL 5.5)
Descriptors: MW 302.29, ALogP 2.34, HBA 4, HBD 3, PSA 108.64, QED 0.76
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NC(=O)CSS(=O)(=O)O
InChIKey: LOLSNMGBYMXYPW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.42, ALogP 1.75, HBA 4, HBD 3, PSA 99.26, QED 0.55
Compound (SMILES): CCc1cc(=O)nc(SCC(=O)Nc2cccc(C(=O)O)c2)[nH]1
InChIKey: RGXFIQCTBNTBOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.37, ALogP 1.76, HBA 5, HBD 3, PSA 112.15, QED 0.55
Compound (SMILES): CCOc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCC(=O)O
InChIKey: NTBDVNWCRPCIKQ-OQLLNIDSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.4, ALogP 3.8, HBA 5, HBD 2, PSA 108.23, QED 0.61
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: GJCKRCUKGHJMFG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6125 nM (pChEMBL 5.210000038146973)
Descriptors: MW 295.3, ALogP 2.64, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: ARVPDCQNTCJVSU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6125 nM (pChEMBL 5.210000038146973)
Descriptors: MW 309.33, ALogP 3.03, HBA 3, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: URIUPOIPZQTHTP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 3.51, HBA 4, HBD 2, PSA 84.08, QED 0.67
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: IMNFWVPWGLVOKS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6125 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.38, ALogP 3.81, HBA 3, HBD 3, PSA 95.08, QED 0.57
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: ILBAHBJTIYVDFU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 313.29, ALogP 2.78, HBA 3, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: IMOXJTVUZSGXQH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.32, ALogP 3.17, HBA 3, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: YWHZUZQWOGSYMT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.34, ALogP 3.56, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: DATIADVBZKYWSI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.37, ALogP 3.65, HBA 4, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: VTQVHWCZYLHCOW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.37, ALogP 3.95, HBA 3, HBD 3, PSA 95.08, QED 0.56
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: JBEDMYPRUSSSTH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 329.74, ALogP 3.3, HBA 3, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GLAGGVDGJSHAEJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 343.77, ALogP 3.69, HBA 3, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: GLLMMYBUOORVQQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 357.8, ALogP 4.08, HBA 3, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: JIKGRBMPZWCKAO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 22190 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.82, ALogP 4.17, HBA 4, HBD 2, PSA 84.08, QED 0.64
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: WVNRWRZRXZCXMT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.82, ALogP 4.47, HBA 3, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: NGAAELHNZJRKPC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.3, ALogP 2.55, HBA 5, HBD 3, PSA 138.22, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: MHBAJEFLTGTXAQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 354.32, ALogP 2.94, HBA 5, HBD 3, PSA 138.22, QED 0.46
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: BDQBXDSTWSTRDO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 368.35, ALogP 3.33, HBA 5, HBD 3, PSA 138.22, QED 0.43
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: DFSJRBMMUIGDSX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.38, ALogP 3.42, HBA 6, HBD 2, PSA 127.22, QED 0.37
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: CSQDHCOWCCSSKH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 382.38, ALogP 3.72, HBA 5, HBD 3, PSA 138.22, QED 0.31
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CC(=O)O)cc3)nc2c1
InChIKey: CKTNECFSRGZNMQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 325.32, ALogP 2.65, HBA 4, HBD 3, PSA 104.31, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(NC(=O)CCC(=O)O)cc3)nc2c1
InChIKey: DCJKPEFYSNJAAI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.35, ALogP 3.04, HBA 4, HBD 3, PSA 104.31, QED 0.64