lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: H9EUW9
Assay: Agonist activity at monkey S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: H9EUW9
Assay: Agonist activity at monkey S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of CaV1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using histone H1 substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of chimeric carbonic anhydrase 12 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay in presence of EC20 of exenatide
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of IKs channel (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of GR in human whole blood assessed as inhibition of LPS-induced TNF-alpha release preincubated for 45 mins followed by LPS addition after 18 hrs by AlphaLISA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-RAF-VE using MEK1 KM substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of chimeric carbonic anhydrase 12 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay in presence of EC20 of liragulitide
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1R expressed in RH7777 membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Affinity Phenotypic Cellular interaction (Fibroblast IL-6 assay (inhibition of IL-6 production by human foreskin fibroblasts stimulated by IL-1)) EUB0000314b NR3C1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B using Tetra(LRRWSLG) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP-10 using Mca-Aug-Pro-Lys-Pro-Val-Glu-Nval-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: H9EUW9
Assay: Agonist activity at monkey S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Affinity Biochemical interaction (Fluorescence polarization assay) EUB0000314b NR3C1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A using Tetra(LRRWSLG) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine-1-phosphate receptor 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: W5VNF7
Assay: Agonist activity at dog S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human recombinant ARK5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Fibroblast IL-6 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant AKT1 using GSK3/14-27 substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity at mouse S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of internalization of HA-tagged human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 using poly(Glu,Tyr) substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using poly(Glu,Tyr) substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay for Direct cAMP Measurement: The HTRF assay was carried out using a two-step protocol essentially according to the kit manufacturer's instructions, in 20 L total volume per well in 384-well plate format (ProxiPlates; PerkinElmer, Fremont, Calif.; catalog #6008280). To each of the experimental wells was transferred 1500 recombinant CHO-K1 cells in 5 μL phosphate buffered saline containing calcium chloride and magnesium chloride (PBS+; Invitrogen, Carlsbad, Calif.; catalog #14040) supplemented with IBMX (250 μM) and rolipram (20 μM) (phosphodiesterase inhibitors; Sigma-Aldrich, St. Louis, Mo.; catalog #15879 and catalog #R6520, respectively), followed by test compound in 5 μL compound buffer (PBS+supplemented with 10 μL NKH477 (water-soluble forskolin derivative; SignaGen Laboratories, Gaithersburg, Md.; catalog #PKI-NKH477-010)) or 5 L compound buffer. The plate was then incubated at room temperature for 1 h. To each well was then added 5 μL cAMP-d2 conjugate in lysis buffer and 5 μL Cryptate conjugate in lysis buffer according to the kit manufacturer's instructions. The plate was then further incubated at room temperature for 1 hour, after which the assay plate was read.
Measurement: EC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta using poly(Ala,Glu,Lys,Tyr) substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KiT
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by isothermal titration calorimetry
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2A1 using Casein substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2 using poly(Glu,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant SAK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 using Casein substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of chimeric carbonic anhydrase 9 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 at pH7 and 25 degC by stopped-flow kinetic inhibition assay
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-FCEXRKLGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64