lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1O
InChIKey: CUNSDNZRZMUTPA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.11, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-MRXNPFEDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2ccccc21
InChIKey: UKGFTAPPAPBJRG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.43, ALogP 4.44, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CC(=O)c1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nccs2)ccc1O
InChIKey: SLUCUUURIXFPNS-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.5, ALogP 4.85, HBA 5, HBD 2, PSA 79.29, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BETRLAMNDBJTLO-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 353.45, ALogP 4.04, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1
InChIKey: FDXWONUERKJVPB-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 205.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 377.47, ALogP 4.52, HBA 5, HBD 2, PSA 86.01, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1F
InChIKey: LINXPBWLXPKDPX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor ligand binding domain expressed in human NP-1 Hela cells co-expressing GAL4 DNA binding domain by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor ligand binding domain expressed in human NP-1 Hela cells co-expressing GAL4 DNA binding domain by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 125.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1ccccc12
InChIKey: APKLAFRPXRPNNM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: XQXSQQVRMVVPJW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.42, ALogP 2.31, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: KOPIIXVBCHXDHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CCOCC1
InChIKey: RDFQXFRQTOWZEQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.31, ALogP 3.61, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(O)cc3)cc2)CCOCC1
InChIKey: PKAAOTCIUWGSDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 393.42, ALogP 2.01, HBA 7, HBD 3, PSA 122.16, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: NUTUARVYQWFZAA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 435.5, ALogP 3.09, HBA 7, HBD 2, PSA 111.16, QED 0.51
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)CCOCC1
InChIKey: SPEYRVQKGFNUCY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.52, ALogP 3.97, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)CCOCC1
InChIKey: VFDSDRZNXLFCFF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: QLTNWLFWQKKDEO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.16, QED 0.5
Compound (SMILES): CSc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: UZMULMICABXSNQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 423.51, ALogP 3.03, HBA 7, HBD 2, PSA 101.93, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: PGEMRSCSFPLCBF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 477.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.93, QED 0.37
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1
InChIKey: BIHFHTLMZBLJAX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.41, ALogP 1.7, HBA 7, HBD 2, PSA 114.82, QED 0.6
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1
InChIKey: GXZSIAVJNPWNMR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.51, ALogP 2.23, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccccn4)CC3)cc2)cc1
InChIKey: QJNGNVJSSUXWBO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 2, PSA 118.06, QED 0.36
Compound (SMILES): CC(C)c1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: PEWDIBHBYMLYOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.35, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ACDZDYRBTXIKDM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 403.34, ALogP 3.51, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)cccc12
InChIKey: MSWPEYZUFYWBQH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.39, ALogP 3.05, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3cccc(C4CC4C(=O)O)c3)c2)c2ncccc2c1=O
InChIKey: MESVEPTYRCXMJY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccccc3C3CC3C(=O)O)c2)c2ncccc2c1=O
InChIKey: DDVHCGNQPCSRQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): CC(C)(Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1)C(=O)O
InChIKey: UBPADFUJANMBLR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 481.55, ALogP 4.6, HBA 5, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): CC(C)(CC(=O)O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1
InChIKey: DLEKOQWTRJCXHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 481.55, ALogP 4.7, HBA 5, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: CVHRTBVPRJVKQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 457.53, ALogP 3.17, HBA 6, HBD 2, PSA 92.37, QED 0.48
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCCNC5=O)cn2)c1
InChIKey: FZASNYXRGHCWCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.45, ALogP 3.48, HBA 5, HBD 2, PSA 89.13, QED 0.5
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4c4nnn[nH]4)cc3)c2)c2ncccc2c1=O
InChIKey: ZQTAUZWIZMXKIL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 489.54, ALogP 3.73, HBA 7, HBD 2, PSA 118.45, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: UBOJZLRKEYASPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.55, ALogP 4.77, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(NC1(O)CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: UGOZDRKOSSYHBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.51, ALogP 3.45, HBA 6, HBD 3, PSA 121.52, QED 0.36
Compound (SMILES): CC1(NC(=O)c2cn(-c3cccc(-c4ccc(C5CC5C(=O)O)cc4)c3)c3ncccc3c2=O)CC1
InChIKey: HVYYDLJKIQKWSE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 479.54, ALogP 4.52, HBA 5, HBD 2, PSA 101.29, QED 0.42
Compound (SMILES): O=C(NCC(F)(F)F)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: XNCDYFQUBJDZGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 507.47, ALogP 4.53, HBA 5, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): O=C(NCC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: JJOFHTMQOOJCKZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 479.54, ALogP 4.38, HBA 5, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): O=C(NC1CCC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: GZOUIMXMENCWQZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 479.54, ALogP 4.52, HBA 5, HBD 2, PSA 101.29, QED 0.42
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIKey: PSYPBAHXIIVDCJ-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 483.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIKey: PSYPBAHXIIVDCJ-YADHBBJMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 483.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NS(=O)(=O)c2ccc3ccccc3c2)nc1
InChIKey: CCNVIJIUJHRGEQ-PIIMJCKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 1.16, HBA 7, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): Cc1nnc(N2CC[C@@H](F)C2)c2nn(-c3ccc(OCC(F)(F)F)cc3)c(C)c12
InChIKey: CDPXETVZRHNLTM-CYBMUJFWSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta2
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.39, ALogP 3.92, HBA 6, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): COC1CN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4OC(F)(F)F)nc23)C1
InChIKey: IFQQMOIAYOMMPI-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta2
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.81, ALogP 3.82, HBA 7, HBD 0, PSA 65.3, QED 0.63
Compound (SMILES): CCOc1ccc(-n2nc3c(N4CC(OC)C4)nnc(C)c3c2C)c(F)c1
InChIKey: XCEJVZUIMKOKDS-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Binding affinity at voltage-gated calcium channel subunit alpha2delta2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.42, ALogP 2.81, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc[nH]n3)ccc2Cl)c1
InChIKey: HEMHMLQSWDWXBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 360.2, ALogP 4.96, HBA 4, HBD 1, PSA 70.93, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)[nH]n3)ccc2Cl)c1
InChIKey: PJDCZSKXLVBCNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.3, ALogP 6.63, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]cc3-c3ccccc3)ccc2Cl)c1
InChIKey: LTGPKQVLSBXCMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.3, ALogP 6.63, HBA 4, HBD 1, PSA 70.93, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)on3)ccc2Cl)c1
InChIKey: XIWJYQJWSFRHJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 437.28, ALogP 6.89, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)no3)ccc2Cl)c1
InChIKey: AAIRSTHTASQCBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 437.28, ALogP 6.89, HBA 5, HBD 0, PSA 68.28, QED 0.33
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccs4)[nH]n3)ccc2Cl)c1
InChIKey: QSAWJDNKFPMGBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.33, ALogP 6.69, HBA 5, HBD 1, PSA 70.93, QED 0.36
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccco4)[nH]n3)ccc2Cl)c1
InChIKey: OCABMICVVJLNTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 426.26, ALogP 6.22, HBA 5, HBD 1, PSA 84.07, QED 0.4
Compound (SMILES): Cn1cc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cn1
InChIKey: RTMMFLXVQPUVNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.29, ALogP 5.36, HBA 6, HBD 1, PSA 88.75, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccn4)[nH]n3)ccc2Cl)c1
InChIKey: FJLACAPWUVBMDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccnc4)[nH]n3)ccc2Cl)c1
InChIKey: AVNBRYDGABAMIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccncc4)[nH]n3)ccc2Cl)c1
InChIKey: PMVRLVXVFQPYOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.29, ALogP 6.02, HBA 5, HBD 1, PSA 83.82, QED 0.4
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3ccccc3c2)nc1
InChIKey: RUVXTVKADDBLBK-BWTSREIZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 1.97, HBA 6, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc(Cl)cc2)nc1
InChIKey: AQIOMPMNFDEIJO-FICVDOATSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.82, ALogP 1.47, HBA 6, HBD 3, PSA 90.38, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1
InChIKey: QRGHOAATPOLDPF-VQFNDLOPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.41, ALogP 1.51, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cc[n+]([O-])cc4)[nH]n3)ccc2Cl)c1
InChIKey: CZHJQAJYLJCDOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 453.29, ALogP 5.26, HBA 5, HBD 1, PSA 97.87, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cc1
InChIKey: SXELKXZIKMONBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.31, ALogP 6.5, HBA 5, HBD 1, PSA 94.72, QED 0.35
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccccn4)c3Cl)ccc2Cl)c1
InChIKey: AASLKIYYTISYOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.73, ALogP 6.67, HBA 5, HBD 1, PSA 83.82, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccncc4)c3Cl)ccc2Cl)c1
InChIKey: RURQSSZVFHRLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.73, ALogP 6.67, HBA 5, HBD 1, PSA 83.82, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccc(-c5nnn[nH]5)cc4)c3Cl)ccc2Cl)c1
InChIKey: JWDAEHXXNUMMKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by electrochemiluminescent assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 538.78, ALogP 6.46, HBA 7, HBD 2, PSA 125.39, QED 0.24
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CN(C)NC5=O)cn2)cc1
InChIKey: WWFURUYYQWIHRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.4, ALogP 3.48, HBA 4, HBD 2, PSA 70.25, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl.Cl
InChIKey: PTCZOYHYJOCZIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5ccccc5F)cc43)c21
InChIKey: ZQUFPLLWPVGSOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.32, ALogP 3.77, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: TUZYUHMHEXTLNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.49, ALogP 3.34, HBA 5, HBD 2, PSA 79.48, QED 0.51
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: BEYORXSIIKUPCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.48, ALogP 2.73, HBA 6, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)c1
InChIKey: ZRAANXMCPIIUKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.4, ALogP 3.05, HBA 5, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)cc1F
InChIKey: HPRZHOXXSQXEIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.38, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: FRZMEKOENCSLON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.52, ALogP 3.38, HBA 5, HBD 2, PSA 79.48, QED 0.5
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: RDCWVMUIPUMVKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.51, ALogP 2.78, HBA 6, HBD 2, PSA 92.37, QED 0.49
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCC5=O)cn2)cc1F
InChIKey: MBAFFKJSYQWZHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.36, ALogP 4.66, HBA 3, HBD 1, PSA 54.98, QED 0.57
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
InChIKey: JATUSZYMCBLDQS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): CCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: OTKHAYOLIGHFRB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 532.54, ALogP 3.53, HBA 8, HBD 2, PSA 114.4, QED 0.27
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(CCO)CC1
InChIKey: OMFMQXSBXJDRCB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 504.48, ALogP 2.48, HBA 8, HBD 3, PSA 125.4, QED 0.37
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QDGVTWBFTFHWOG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 502.47, ALogP 3.04, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: WVUXCTUJEGJKKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 498.48, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QURZZKPWFKUXBF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 474.46, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: HYIVZTPHVNIXFU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 502.51, ALogP 3.9, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CCOc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: ASZIRMQBBYBMMU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 460.55, ALogP 3.15, HBA 7, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: SIEIWCDBNIGNIG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.56, ALogP 3.35, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: YPRABBTWBDZWGP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.6, ALogP 3.36, HBA 7, HBD 2, PSA 105.17, QED 0.42
Compound (SMILES): CC(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(C)C)CC3)cc2)cc1
InChIKey: SXSIQUOYBXOPSS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 460.6, ALogP 4.12, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(C)C)cc3)cc2)CC1
InChIKey: PFIVDCYVKKFLEU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.59, ALogP 3.03, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: SFEPJGMZSMIONR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 474.58, ALogP 3.54, HBA 7, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: JNCKLKQBIMZPBF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 492.58, ALogP 1.63, HBA 8, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCNCC1
InChIKey: SYYRIPAKWJBIOW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 420.44, ALogP 1.61, HBA 8, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: LMIHEFSBOIGKDH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.49, ALogP 1.95, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: BDONYXHHXNTUSW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 478.52, ALogP 1.97, HBA 9, HBD 2, PSA 123.63, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C2CC2)CC1
InChIKey: ZHIRJJYNGRGHQQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 460.51, ALogP 2.48, HBA 8, HBD 2, PSA 114.4, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)CCN(C2CC2)CC1
InChIKey: XFBRPTYLOIFAQR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.54, ALogP 2.53, HBA 8, HBD 2, PSA 114.4, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: AOPZFYOXZYZEAC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.5, ALogP 3.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1
InChIKey: DZCGIZPIPKWUIX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.43, ALogP 2.9, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(CCN2CCOCC2)CC1
InChIKey: VMWGPLRCSWOQJR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 557.59, ALogP 2.94, HBA 8, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LTCNKRUYOJZZJO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 486.51, ALogP 4.02, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JKRVXAWKSWVVCV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.49, ALogP 3.63, HBA 6, HBD 2, PSA 95.94, QED 0.49