lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnn3)c2)c1
InChIKey: HJEXHTSTARDCNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccn3)c2)c1
InChIKey: BNZPGFGBGAMYIQ-BQYQJAHWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3cccnc3)c2)c1
InChIKey: JODAZKXCKQPFER-VOTSOKGWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccncc3)c2)c1
InChIKey: OYOYHWZNZNJDLA-SNAWJCMRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)nc3)c2)c1
InChIKey: OSWWHUFRYVMBLP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: JBRATJAZJLQBMD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 524.67, ALogP 4.75, HBA 6, HBD 3, PSA 85.52, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: GMAZSCDBFSDVRI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 542.66, ALogP 4.89, HBA 6, HBD 3, PSA 85.52, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)ccc5F)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: GHJLZINDIHSFBZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 560.65, ALogP 5.03, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Cc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIKey: ZCTFOPDXSRRCIE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 556.69, ALogP 5.2, HBA 6, HBD 3, PSA 85.52, QED 0.29
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
InChIKey: ZIPMVFDKNBGKAT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 590.68, ALogP 4.91, HBA 6, HBD 3, PSA 102.59, QED 0.24
Compound (SMILES): O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1
InChIKey: SKXAZUOZHANICG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 546.62, ALogP 4.68, HBA 6, HBD 4, PSA 94.31, QED 0.27
Compound (SMILES): O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(CN2CCCCC2)cc1NC1CCOCC1
InChIKey: QDOTUHIGOCRMSM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 559.66, ALogP 6.26, HBA 5, HBD 3, PSA 82.28, QED 0.24
Compound (SMILES): CN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: TYYJYNQSJRUHFJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 575.66, ALogP 5.75, HBA 6, HBD 3, PSA 91.51, QED 0.25
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: OCAVWRASUZEXJS-YUMQZZPRSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.25, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: OCAVWRASUZEXJS-SFYZADRCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.25, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): N#C/N=C(\NC[C@H]1CC[C@H](c2c[nH]cn2)C1)NC1CC1
InChIKey: ACIIRLLKFPZHTL-QWRGUYRKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.36, ALogP 1.47, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): N#C/N=C(\NC[C@@H]1CC[C@H](c2c[nH]cn2)C1)NC1CC1
InChIKey: ACIIRLLKFPZHTL-MNOVXSKESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.36, ALogP 1.47, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): CC(C)CN/C(=N/C#N)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: HMNHLBCXNSUALM-STQMWFEESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 288.4, ALogP 1.97, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): CC(C)CN/C(=N/C#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: HMNHLBCXNSUALM-OLZOCXBDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 288.4, ALogP 1.97, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): Cc1nnc2ncc3c(n12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: BODWWFCPUUAGKO-JCGVRSQUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 402.42, ALogP 2.83, HBA 6, HBD 1, PSA 72.34, QED 0.67
Compound (SMILES): Cc1nc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: OJFSBKDDVWJMOU-JCGVRSQUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 402.42, ALogP 2.83, HBA 6, HBD 1, PSA 72.34, QED 0.67
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HFUIIUHINNYZIC-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 428.46, ALogP 3.4, HBA 6, HBD 1, PSA 72.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc4nc(C5CC5)nn4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: PVWNTNVPPWCQAH-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 428.46, ALogP 3.4, HBA 6, HBD 1, PSA 72.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIKey: HAJWXTFZZCDBAH-IYOUNJFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 369.42, ALogP 2.99, HBA 5, HBD 1, PSA 59.45, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IFNNFCXXDBDDHG-IUUKEHGRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 387.41, ALogP 3.13, HBA 5, HBD 1, PSA 59.45, QED 0.69
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: CEOQJSZJQDMDFU-PZPSRYQVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.39, ALogP 2.18, HBA 6, HBD 1, PSA 68.68, QED 0.75
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: JFPRYAZBGQMKNO-QUJCMNEKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: QZZSCRGUGISYCP-XTDINYQCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: PWUZFAOLNAPJQJ-XVGQJIODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: BYUIFKFIYQUVLS-RVPKQNPDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.41, ALogP 4.14, HBA 5, HBD 1, PSA 59.45, QED 0.47
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: ZEKKANWWDPERCI-AHRODOEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 457.38, ALogP 3.34, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WGVKSZJIOUBWHS-QUJCMNEKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WHCJCQWHYSCOHH-XTDINYQCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: SSWGKXPIZVHKDL-XVGQJIODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: AJGKSIDNLVRWTM-RVPKQNPDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.41, ALogP 4.14, HBA 5, HBD 1, PSA 59.45, QED 0.47
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: JHEKTHAQCDMXQW-AHRODOEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.38, ALogP 3.34, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)nc2c3c(nn12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: BYJHDAVFQKJWLQ-IUUKEHGRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 469.43, ALogP 4.45, HBA 5, HBD 1, PSA 59.45, QED 0.45
Compound (SMILES): Cc1cc(O)n2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WUGCBDASWSNLFX-ULMSCDGUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.41, ALogP 2.33, HBA 7, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): Cc1cc(O)nc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: KVJVRMPBHYYUQT-ULMSCDGUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 419.41, ALogP 2.33, HBA 7, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cncnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: LTBCPIBMWKEHEN-XQAQDONZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.38, ALogP 1.58, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: LRWYEPLNZNSEKG-XQAQDONZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 372.38, ALogP 1.58, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N[C@H]1C[C@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIKey: HAJWXTFZZCDBAH-LBTNJELSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 369.42, ALogP 2.99, HBA 5, HBD 1, PSA 59.45, QED 0.75
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: YTPMIHHBQWNYIV-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 452.4, ALogP 2.8, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccco4)nc3)c2)c1
InChIKey: YSGGMROQSUCDHW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.42, ALogP 3.67, HBA 6, HBD 2, PSA 120.34, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccc4)nc3)c2)c1
InChIKey: HIGLNVUGGTYINC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 413.44, ALogP 3.2, HBA 6, HBD 2, PSA 112.13, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)nc3)c2)c1
InChIKey: HOBAVKBDXYADDX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.43, ALogP 2.59, HBA 7, HBD 2, PSA 125.02, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)c(F)c3)c2)c1
InChIKey: FAXTZZOTGNINDX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 441.46, ALogP 4.82, HBA 4, HBD 2, PSA 94.31, QED 0.43
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccnc4)c(F)c3)c2)c1
InChIKey: WBJZSBCTXYEYEI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 442.45, ALogP 4.21, HBA 5, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)c(F)c3)c2)c1
InChIKey: UGGZCFOGXLFKGL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.45, ALogP 4.21, HBA 5, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HQSRTSNGRWFCQM-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.51, ALogP 4.49, HBA 3, HBD 2, PSA 81.99, QED 0.42
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LJZGCVPFHDAQAO-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 462.35, ALogP 4.1, HBA 3, HBD 2, PSA 81.99, QED 0.52
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VXVZNAONGYYQJK-NDEPHWFRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 459.55, ALogP 5, HBA 3, HBD 2, PSA 81.99, QED 0.36
Compound (SMILES): N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HNJNOSIQKQJWAG-IRLDBZIGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 506.52, ALogP 1.43, HBA 9, HBD 3, PSA 168.46, QED 0.31
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JYIZNXQVPSOTAR-GGAORHGYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.55, ALogP 1.82, HBA 9, HBD 3, PSA 168.46, QED 0.29
Compound (SMILES): N#C[C@H](CCOCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SKDIRTOSPCYJBA-GMAHTHKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Cbz-Phe-Arg-pNA as substrate incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 520.55, ALogP 1.82, HBA 9, HBD 3, PSA 168.46, QED 0.27
Compound (SMILES): N#C[C@H](CCOCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JSLMHYSMBOKPPU-UPVQGACJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Cbz-Phe-Arg-pNA as substrate incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 534.57, ALogP 2.21, HBA 9, HBD 3, PSA 168.46, QED 0.25
Compound (SMILES): COC(=O)Cn1cc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(-c3ccccc3)cc2)nn1
InChIKey: ANZFZARZEQENJQ-IAPPQJPRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate at pH 4.5 incubated for 30 mins measured for 10 mins by photometrical analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 645.51, ALogP 3.45, HBA 9, HBD 2, PSA 148.23, QED 0.21
Compound (SMILES): N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIICSQSWOYKKRN-VPUSJEBWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate at pH 4.5 incubated for 30 mins measured for 10 mins by photometrical analysis
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 631.49, ALogP 3.36, HBA 8, HBD 3, PSA 159.23, QED 0.2
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: JFPRYAZBGQMKNO-VPZZIHKRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: QZZSCRGUGISYCP-WOVYWWTOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WGVKSZJIOUBWHS-VPZZIHKRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WHCJCQWHYSCOHH-WOVYWWTOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Clc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1Cl
InChIKey: ZFSSLVSOUXEYKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse wild type BRAF assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.32, ALogP 6.12, HBA 4, HBD 0, PSA 34.06, QED 0.51
Compound (SMILES): CN(C)c1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIKey: XYBLZFUVTDZOBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse wild type BRAF assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.49, ALogP 4.88, HBA 5, HBD 0, PSA 37.3, QED 0.63
Compound (SMILES): COc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
InChIKey: OQUNFHUNFXVBPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse wild type BRAF assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.45, ALogP 4.82, HBA 5, HBD 0, PSA 43.29, QED 0.64
Compound (SMILES): c1ccc(COc2cccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)c2)cc1
InChIKey: RAOLORXQSSGBAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse wild type BRAF assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 462.55, ALogP 6.39, HBA 5, HBD 0, PSA 43.29, QED 0.33
Compound (SMILES): Clc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
InChIKey: LYQWMJNCMLZNBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse wild type BRAF assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.87, ALogP 5.47, HBA 4, HBD 0, PSA 34.06, QED 0.59
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: WZHJIUZBRLBDCP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 448.57, ALogP 4.55, HBA 6, HBD 0, PSA 60.98, QED 0.46
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: VZJHAKCDPHQMCN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.45, ALogP 2.97, HBA 6, HBD 0, PSA 60.98, QED 0.7
Compound (SMILES): CN1CCN(c2ncnc3c(C#N)c4n(c23)CCCC4)CC1
InChIKey: CKGDYZYVUMGWBY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.38, ALogP 1.39, HBA 6, HBD 0, PSA 60.98, QED 0.8
Compound (SMILES): N#Cc1c2n(c3c(N4CCNCC4)ncnc13)CCCC2
InChIKey: UGNVOLQRAOMBKN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 282.35, ALogP 1.05, HBA 6, HBD 1, PSA 69.77, QED 0.85
Compound (SMILES): N#Cc1c2n(c3c(NCCCc4ccccc4)ncnc13)CCCC2
InChIKey: DYIGUYZCHOFXCV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.42, ALogP 3.68, HBA 5, HBD 1, PSA 66.53, QED 0.72
Compound (SMILES): N#Cc1c2n(c3c(NCc4ccccc4)ncnc13)CCCC2
InChIKey: HYORLGVAHLPSFT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.37, ALogP 3.25, HBA 5, HBD 1, PSA 66.53, QED 0.81
Compound (SMILES): N#Cc1c2n(c3c(Nc4ccccc4)ncnc13)CCCC2
InChIKey: XCXHUSAJEPRMFX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.34, ALogP 3.38, HBA 5, HBD 1, PSA 66.53, QED 0.79
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: KXDXDKJDPBMWPL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 524.76, ALogP 7, HBA 6, HBD 0, PSA 60.98, QED 0.32
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: QFADDTASKZIHPQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 510.73, ALogP 6.96, HBA 6, HBD 0, PSA 60.98, QED 0.35
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc12
InChIKey: AAOKPBUEBIBSRX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 586.83, ALogP 8.55, HBA 6, HBD 0, PSA 60.98, QED 0.21
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(c4ccccc4)CC3)ncnc12
InChIKey: MZQGJROBNUCMTG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.7, ALogP 6.96, HBA 6, HBD 0, PSA 60.98, QED 0.37
Compound (SMILES): Cn1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: GTTMZNJRBZJIOK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.44, ALogP 2.2, HBA 6, HBD 0, PSA 60.98, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: OHUCNOOSXGZNAK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 360.46, ALogP 2.69, HBA 6, HBD 0, PSA 60.98, QED 0.7
Compound (SMILES): CCCn1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: ZSOWQCNPHFMCNX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 374.49, ALogP 3.08, HBA 6, HBD 0, PSA 60.98, QED 0.66
Compound (SMILES): CC(C)n1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: GBQUDWSZESXSJW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.49, ALogP 3.25, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): N#Cc1cn(C2CC2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: OMWBXVGBOPPKFD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 372.48, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: CQZKNSHMFZFPME-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.51, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.5
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: LAIYCCKEEPGBMZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.48, ALogP 3.61, HBA 6, HBD 0, PSA 60.98, QED 0.53
Compound (SMILES): C=CC1CN(CCCCc2ccccc2)CCc2ccc(O)cc21
InChIKey: IDWUXOVPWAEEOT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.46, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): COC(=O)CCCCCNC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: QQAXEFMUTVESJL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.65, ALogP 4.85, HBA 8, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): COC(=O)CCCCCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: CVCRUCYXKUFVAY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 520.63, ALogP 4.46, HBA 8, HBD 2, PSA 118.45, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin K using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1
InChIKey: QIFANGYKEQUINS-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 4.17, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccc(C#N)cc3)ccc(C)c2cn1
InChIKey: NJRDESRTNBBMTM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.39, ALogP 4.22, HBA 3, HBD 2, PSA 77.81, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nccc2ccccc12
InChIKey: RFEISLVQTOTGKD-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 287.19 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.5, ALogP 3.79, HBA 6, HBD 3, PSA 95.17, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccc(OC)cc2)cc1
InChIKey: YBOXXXHKWXQAMZ-KGENOOAVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.51, ALogP 3.97, HBA 7, HBD 1, PSA 55.54, QED 0.5
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIKey: AETLKLUDKQFMIE-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 3.79, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: NZIVBHCIRGQSRI-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.46, ALogP 2.62, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WLUFZZMAAGDSJH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.68, ALogP 2.86, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: HHZHUPXWPPYGEU-UGLKCIBTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.56, ALogP 2.52, HBA 8, HBD 3, PSA 126.72, QED 0.51
Compound (SMILES): COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](C=O)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
InChIKey: BHIMVRLSAPCRDI-YPRSVCICSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 698.85, ALogP 3.05, HBA 13, HBD 2, PSA 149.83, QED 0.21
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IAGOWNOFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): Cc1c(-c2ccn[nH]2)sc2c(N3CCOCC3)nc(N3C[C@@H](C)O[C@@H](C)C3)nc12
InChIKey: XDZQUDSFDVBLAQ-BETUJISGSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.54, ALogP 2.84, HBA 8, HBD 1, PSA 79.4, QED 0.71
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1OC
InChIKey: IBHRRZQEQACVTP-WOJGMQOQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.41, ALogP 3.13, HBA 7, HBD 1, PSA 61.53, QED 0.57