lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)N2CCSCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: AQXMWZFBENRRMU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 557.72, ALogP 4.3, HBA 8, HBD 1, PSA 109.66, QED 0.31
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VIIUQRYTTGGTGH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.66, ALogP 3.58, HBA 8, HBD 1, PSA 118.89, QED 0.33
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XOGWIMHFCUNINQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 525.66, ALogP 4.34, HBA 7, HBD 1, PSA 109.66, QED 0.33
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RICHPERLJGLZQU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 539.68, ALogP 4.73, HBA 7, HBD 1, PSA 109.66, QED 0.31
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)N2CC(C)OC(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: UCPJSEUJNJFDQR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 569.71, ALogP 4.36, HBA 8, HBD 1, PSA 118.89, QED 0.3
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: AMEROGPZOLAFBN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 501.66, ALogP 4.22, HBA 7, HBD 1, PSA 92.59, QED 0.34
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: GAHKWYRNJAQLHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 529.71, ALogP 5, HBA 7, HBD 1, PSA 92.59, QED 0.27
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2CCCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HWBYVHDUKQDROI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 555.75, ALogP 5.54, HBA 7, HBD 1, PSA 92.59, QED 0.27
Compound (SMILES): O=C(O)C1CN(Cc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cs2)C1
InChIKey: YGTRMKPDETWCJF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.52, ALogP 5.73, HBA 7, HBD 1, PSA 79.46, QED 0.37
Compound (SMILES): O=C(O)C1CN(Cc2cc(-c3noc(-c4cccc(-c5ccccc5)c4)n3)cs2)C1
InChIKey: SZZQKFTYGGYXLS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.49, ALogP 4.65, HBA 6, HBD 1, PSA 79.46, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cs2)C1
InChIKey: JDZHYDQGMHKABI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.49, ALogP 4.65, HBA 6, HBD 1, PSA 79.46, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(OCc5ccccc5)cc4)n3)cs2)C1
InChIKey: XSVCVRMNJKLDBH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.52, ALogP 4.56, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1
InChIKey: KFIHHKRIJGMXKU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.47, ALogP 3.77, HBA 7, HBD 1, PSA 88.69, QED 0.62
Compound (SMILES): O=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)cs2)C1
InChIKey: BBKPNEUTSVSQSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 433.49, ALogP 4.77, HBA 7, HBD 1, PSA 88.69, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2csc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)c2)C1
InChIKey: JIKNJWSBMCSIFA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.49, ALogP 4.77, HBA 7, HBD 1, PSA 88.69, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)s2)C1
InChIKey: OHLZFMQAPXBXJP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.49, ALogP 4.77, HBA 7, HBD 1, PSA 88.69, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nc(-c4csc(CN5CC(C(=O)O)C5)c4)no3)cc2)cc1
InChIKey: YXNTWLJNIOAUDP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): Cc1cccc(Oc2ccc(-c3nc(-c4csc(CN5CC(C(=O)O)C5)c4)no3)cc2)c1
InChIKey: GIHPQDVYSVBQIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): Cc1ccccc1Oc1ccc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)cc1
InChIKey: WZSIVTSIPOTKIW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): Cc1cc(-c2nc(-c3csc(CN4CC(C(=O)O)C4)c3)no2)ccc1Oc1ccccc1
InChIKey: UICOPSLHFMXOQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): Cc1cc(Oc2ccccc2)ccc1-c1nc(-c2csc(CN3CC(C(=O)O)C3)c2)no1
InChIKey: UFWYQCXPPYIWBY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.52, ALogP 5.08, HBA 7, HBD 1, PSA 88.69, QED 0.42
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)Nc2ccccc2)cc1NC(C)=O
InChIKey: LJZJFOIFDKKIFD-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 2.46, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(C)c2ccccc2)cc1NC(C)=O
InChIKey: VLBXOYVWEBHPSO-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 2999.16 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.42, ALogP 2.49, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)C(C)C)cc1NC(C)=O
InChIKey: VHHGJSMODFCCFA-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.48, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCN(c1ccccc1C)S(=O)(=O)c1cc(NC(C)=O)c(OC)cc1OC
InChIKey: IRVGIJWUGUOMCY-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 392.48, ALogP 3.19, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1NC(C)=O
InChIKey: JDLLUMDTJJUSNT-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 79983.43 nM (pChEMBL 4.099999904632568)
Descriptors: MW 342.42, ALogP 1.84, HBA 5, HBD 1, PSA 84.94, QED 0.88
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)Nc2ccc(F)cc2)cc1NC(C)=O
InChIKey: PTFAPRDGLWOAMV-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 2.6, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)Nc2cccc(F)c2)cc1NC(C)=O
InChIKey: SQXTUEAJBJWCIL-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.39, ALogP 2.6, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)Nc2ccccc2F)cc1NC(C)=O
InChIKey: BZJKDIURKBPHOU-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 2.6, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)Nc2cccc(C)c2)cc1NC(C)=O
InChIKey: MLLRFFQEQMMVCQ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.42, ALogP 2.77, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)cc1NC(C)=O
InChIKey: QLTMJCFLTYHLPY-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 20989.4 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.42, ALogP 2.77, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cc(NC(C)=O)c(OC)cc1OC
InChIKey: DDDZVZVYHMJWGH-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 2.15, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2Br)cc1NC(C)=O
InChIKey: HEIRPWORKWJGJB-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.32, ALogP 2.9, HBA 5, HBD 2, PSA 93.73, QED 0.69
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CO)CC2)cc1NC(C)=O
InChIKey: RILUGKNQULOTLJ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 477.58, ALogP 2.35, HBA 7, HBD 3, PSA 117.2, QED 0.51
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCCCC2)cc1NC(=O)CCC(=O)O
InChIKey: PXTMNXYTOSYHIH-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.59, ALogP 2.98, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CO)CC2)cc1NC(=O)CCC(=O)O
InChIKey: XXSUTSODZMQCST-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 535.62, ALogP 2.19, HBA 8, HBD 4, PSA 154.5, QED 0.32
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(COC(=O)CCC(=O)O)CC2)cc1NC(=O)CCC(=O)O
InChIKey: PRDHHOYRFMTLDT-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 635.69, ALogP 2.61, HBA 10, HBD 4, PSA 197.87, QED 0.2
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2-c2ccc(C(=O)O)cc2)cc1NC(=O)CCC(=O)O
InChIKey: ZJOBJQWOISSDKX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 542.57, ALogP 3.35, HBA 7, HBD 4, PSA 168.33, QED 0.27
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(C(=O)O)CC2)cc1NC(=O)CCC(=O)O
InChIKey: HCHWOLFSXYTCQR-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.6, ALogP 2.29, HBA 8, HBD 4, PSA 171.57, QED 0.31
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CC(=O)O)CC2)cc1NC(=O)CCC(=O)O
InChIKey: BMIKOSBWXPCSLE-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.63, ALogP 2.68, HBA 8, HBD 4, PSA 171.57, QED 0.28
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2c(C)noc2C)c(C)c1C
InChIKey: ZIMNLPXVDUNVLV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 324.4, ALogP 3.03, HBA 5, HBD 1, PSA 81.43, QED 0.93
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2onc(C)c2C)c(C)c1C
InChIKey: LPAHGGKKLJJMKJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.4, ALogP 3.03, HBA 5, HBD 1, PSA 81.43, QED 0.93
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1C
InChIKey: WITUUZUOFBSACB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NCc2ccccc2)c(C)c1C
InChIKey: ACAZIGBRXSOLJR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NCc2c(C)nn(C)c2C)c(C)c1C
InChIKey: CTBXHFIQWUZMLK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.47, ALogP 2.45, HBA 5, HBD 1, PSA 73.22, QED 0.9
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(Br)cc1
InChIKey: JQYCAXKJYGOWFM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.26, ALogP 2.62, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: GESWZLOGMSCISK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 290.35, ALogP 1.71, HBA 5, HBD 1, PSA 87.78, QED 0.93
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: VGYZPSUYKCROSL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.23, ALogP 3.14, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIKey: SXCJBRNVTQTKSN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.12, ALogP 3.91, HBA 4, HBD 1, PSA 63.99, QED 0.83
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIKey: OGRPBGATTQEJAA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 331.4, ALogP 2.02, HBA 6, HBD 1, PSA 81.81, QED 0.79
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCOCC2)nc1
InChIKey: PIJLLBAUTCQNEB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.43, ALogP 1.07, HBA 7, HBD 1, PSA 89.35, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc2)cs1
InChIKey: NUSCTVWALUWLHF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.48, ALogP 3.27, HBA 6, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: MBXNBWMSEASSOC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.4, ALogP 1.72, HBA 5, HBD 2, PSA 93.09, QED 0.89
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3c(C)nn(C)c3C)ccc21
InChIKey: ICTGFPGFOKLTQX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.43, ALogP 1.75, HBA 5, HBD 1, PSA 84.3, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1
InChIKey: DZRNKUZLHFZXTI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.39, ALogP 1.8, HBA 5, HBD 2, PSA 93.09, QED 0.9
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C(N)=O)c2)cc1Cl
InChIKey: OGXPGKYZKXEGPO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.35, ALogP 3.91, HBA 5, HBD 2, PSA 107.08, QED 0.61