lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)cc1Cl
InChIKey: NRPVVXKFQXJDIS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 438.29, ALogP 2.55, HBA 6, HBD 1, PSA 114.42, QED 0.77
Compound (SMILES): N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: RZAIRBXIVAVGHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CC(O)(COc3ccc(C#N)c(Cl)c3)C2)c(Cl)c1
InChIKey: VVYGHUBRSQVTBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in CHOK1 cells assessed as inhibition of PF-04674114/GSK1016790A-induced changes in intracellular calcium level measured for 5 mins by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.29, ALogP 2.55, HBA 6, HBD 1, PSA 114.42, QED 0.77
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CC(=O)N(CCCCN)CCC1=O
InChIKey: RKFZBPUNVSZXTD-HHHXNRCGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-somatostatin from human sst3 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 632.81, ALogP 2.53, HBA 6, HBD 3, PSA 143.28, QED 0.28
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CCC(=O)N(CCCCN)CCC1=O
InChIKey: CFQNIMHZPDPNQN-MUUNZHRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-somatostatin from human sst3 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 646.83, ALogP 2.92, HBA 6, HBD 3, PSA 143.28, QED 0.27
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CC(=O)N(CCCCN)CCC1=O
InChIKey: QEOXEVGKIRZJDO-PGUFJCEWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-somatostatin from human sst1 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 794.01, ALogP 3.95, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): C[C@@H](O)CN1CCC(=O)N(Cc2ccccc2)CCC(=O)N(Cc2ccccc2)CCC(=O)N(CCc2c[nH]c3ccccc23)CCC(=O)N(CCCCN)CCC1=O
InChIKey: DIOYVLVEKIRKSJ-PSXMRANNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-somatostatin from human sst1 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 808.04, ALogP 4.34, HBA 7, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): COC(=O)CCN(Cc1ccccc1)C(=O)CCN(C[C@@H](C)O)C(=O)CCN(CCCCN)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CCN(Cc1ccccc1)C(C)=O
InChIKey: FVHNWIDPRCSQPU-DIPNUNPCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-somatostatin from human sst1 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 868.09, ALogP 4.13, HBA 9, HBD 3, PSA 189.89, QED 0.06
Compound (SMILES): COC(=O)CCN(Cc1ccccc1)C(=O)CCN(C[C@@H](C)O)C(=O)CCN(CCCCN)C(=O)CCN(CCc1c[nH]c2ccccc12)C(=O)CCN(Cc1ccccc1)C(C)=O
InChIKey: KXNLUXKSHXOTOL-KXQOOQHDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-somatostatin from human sst1 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 882.12, ALogP 4.52, HBA 9, HBD 3, PSA 189.89, QED 0.05
Compound (SMILES): CC(C)=NNc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: IQQVLVNXSFXNHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 281.38, ALogP 4.77, HBA 4, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): CC/C(C)=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: MYYOZYDNLIDTQW-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.41, ALogP 5.16, HBA 4, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): CCC/C(C)=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: HLHYXEYNOPCPFU-MOSHPQCFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 309.44, ALogP 5.55, HBA 4, HBD 1, PSA 37.28, QED 0.5
Compound (SMILES): CC/C(C)=N/Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: MYYOZYDNLIDTQW-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 295.41, ALogP 5.16, HBA 4, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): C/C(CC(C)C)=N/Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: UHKSQUQESGMLLP-STZFKDTASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.47, ALogP 5.8, HBA 4, HBD 1, PSA 37.28, QED 0.48
Compound (SMILES): C=CCC/C(C)=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: GQHDUVSWDAFALF-STZFKDTASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 321.45, ALogP 5.72, HBA 4, HBD 1, PSA 37.28, QED 0.36
Compound (SMILES): CCCCC/C(C)=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: LPYLAKLUJHTOSD-JCMHNJIXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 337.49, ALogP 6.33, HBA 4, HBD 1, PSA 37.28, QED 0.31
Compound (SMILES): CCCC/C(CC)=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: QZBMQNYSZJSQMW-PYCFMQQDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 337.49, ALogP 6.33, HBA 4, HBD 1, PSA 37.28, QED 0.4
Compound (SMILES): CCCCCC/C(C)=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: BJDVFBRSKDBQHH-KQWNVCNZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.52, ALogP 6.72, HBA 4, HBD 1, PSA 37.28, QED 0.28
Compound (SMILES): CC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1
InChIKey: RDXYJJXWOKJWSR-YBEGLDIGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 259.38, ALogP 4.32, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): CCC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1
InChIKey: COIFUMZLOIGSKV-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.4, ALogP 4.71, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): CC/C(C)=N/Nc1nc(-c2ccccc2)c(C)s1
InChIKey: RDXYJJXWOKJWSR-MHWRWJLKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 259.38, ALogP 4.32, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): C/C(CC(C)C)=N/Nc1nc(-c2ccccc2)c(C)s1
InChIKey: IIVQFEVCVWTJTD-PDGQHHTCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.43, ALogP 4.95, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): C=CCC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1
InChIKey: VTWNWAPFBVORTB-PDGQHHTCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.42, ALogP 4.87, HBA 4, HBD 1, PSA 37.28, QED 0.47
Compound (SMILES): CCCCC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1
InChIKey: QZKFGTZBXKESLT-UYRXBGFRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.46, ALogP 5.49, HBA 4, HBD 1, PSA 37.28, QED 0.42
Compound (SMILES): CCCC/C(CC)=N\Nc1nc(-c2ccccc2)c(C)s1
InChIKey: QDZJWSMWORRCAT-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.46, ALogP 5.49, HBA 4, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): CCCCCC/C(C)=N\NC1=NC(c2ccccc2)=C(C)C1
InChIKey: FNMPRMRCKBVMKO-PGMHBOJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 297.45, ALogP 5.16, HBA 3, HBD 1, PSA 36.75, QED 0.42
Compound (SMILES): c1ccc2cc(-c3csc(NN=C4CCCC4)n3)ccc2c1
InChIKey: FSNNGPDMXQQQNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 307.42, ALogP 5.31, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): CC1CCC/C1=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: QILSNBSSWCAXAA-HEHNFIMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.45, ALogP 5.55, HBA 4, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): CC1CC/C(=N\Nc2nc(-c3ccc4ccccc4c3)cs2)C1
InChIKey: IOEYSHPYQPFVLW-HEHNFIMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.45, ALogP 5.55, HBA 4, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): c1ccc2cc(-c3csc(NN=C4CCCCC4)n3)ccc2c1
InChIKey: CNTJKQXYZWFKRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.45, ALogP 5.7, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: OLXXCEJLIUKHTR-RELWKKBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.48, ALogP 5.94, HBA 4, HBD 1, PSA 37.28, QED 0.6
Compound (SMILES): CC1CCC/C(=N\Nc2nc(-c3ccc4ccccc4c3)cs2)C1
InChIKey: AKEKBTVCXFJYHR-RELWKKBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 335.48, ALogP 5.94, HBA 4, HBD 1, PSA 37.28, QED 0.6
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc4ccccc4c3)cs2)CC1
InChIKey: OQUJRHXIJPSJJP-PYCFMQQDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 335.48, ALogP 5.94, HBA 4, HBD 1, PSA 37.28, QED 0.6
Compound (SMILES): c1ccc2cc(-c3csc(NN=C4CCCCCC4)n3)ccc2c1
InChIKey: JHDIVSCVIHHGQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 335.48, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.46
Compound (SMILES): c1ccc2cc(-c3csc(NN=C4CCCCCCC4)n3)ccc2c1
InChIKey: HNVSITUATYPNRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.5, ALogP 6.48, HBA 4, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): Cc1sc(NN=C2CCCC2)nc1-c1ccccc1
InChIKey: UIXAIMZLIRPUJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.39, ALogP 4.46, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): Cc1sc(N/N=C2\CCCC2C)nc1-c1ccccc1
InChIKey: ZLZFXZSUPVIYDZ-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 285.42, ALogP 4.71, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): Cc1sc(N/N=C2\CCC(C)C2)nc1-c1ccccc1
InChIKey: DUENWYZNVMBMEN-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 285.42, ALogP 4.71, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): Cc1sc(NN=C2CCCCC2)nc1-c1ccccc1
InChIKey: IFGSXVUHAGUGPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 285.42, ALogP 4.85, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): Cc1sc(N/N=C2\CCCCC2C)nc1-c1ccccc1
InChIKey: DGCMHMZRVVBGEV-XDJHFCHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1sc(N/N=C2\CCCC(C)C2)nc1-c1ccccc1
InChIKey: SYRPKNBLSMVAIF-XDJHFCHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1sc(NN=C2CCC(C)CC2)nc1-c1ccccc1
InChIKey: NQUXPGYLLNLWNW-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1sc(NN=C2CCCCCC2)nc1-c1ccccc1
InChIKey: VOSDLYAZWCVFCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.44, ALogP 5.24, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): Cc1sc(NN=C2CCCCCCC2)nc1-c1ccccc1
InChIKey: AWLWAKMQFARXNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.47, ALogP 5.63, HBA 4, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1ccco1
InChIKey: SPGJFNALSHFJSK-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 319.39, ALogP 5, HBA 5, HBD 1, PSA 50.42, QED 0.43
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccco1
InChIKey: HCJAJGVFCOZEKQ-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 333.42, ALogP 5.39, HBA 5, HBD 1, PSA 50.42, QED 0.4
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1cccs1
InChIKey: HGSFIPIFMAHLDO-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 335.46, ALogP 5.47, HBA 5, HBD 1, PSA 37.28, QED 0.4
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1cccs1
InChIKey: HCVZRZGVONNMKF-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.48, ALogP 5.86, HBA 5, HBD 1, PSA 37.28, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCCCC1
InChIKey: ALGOXWUVLRBRLF-HZHRSRAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.5, ALogP 6.33, HBA 4, HBD 1, PSA 37.28, QED 0.44
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccc1
InChIKey: JQUWWCHJKXMEPD-HZHRSRAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.46, ALogP 5.8, HBA 4, HBD 1, PSA 37.28, QED 0.38
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1cccnc1
InChIKey: GYARJLMMXUOVHO-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 330.42, ALogP 4.8, HBA 5, HBD 1, PSA 50.17, QED 0.43
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1ccncc1
InChIKey: JFMRLBNOZREAKE-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.42, ALogP 4.8, HBA 5, HBD 1, PSA 50.17, QED 0.43
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1ccc2c(c1)OCO2
InChIKey: CVLYIRLZWDZLKL-SSDVNMTOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 373.44, ALogP 5.14, HBA 6, HBD 1, PSA 55.74, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(N)=O
InChIKey: TXITYOAGVQHQKZ-IRGGMKSGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Competitive inhibition of human full length GST-tagged SIRT1 expressed in Escherichia coli using H2N-HK-AcK-LM-COOH as substrate assessed as enzymatic deacetylation product formation incubated with enzyme for 5 mins by double reciprocal plot analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 738.96, ALogP -0.75, HBA 10, HBD 9, PSA 286.38, QED 0.05
Compound (SMILES): Oc1ccc(CNOCc2ccccc2)cc1O
InChIKey: MPCPVXWFEIXUNW-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to [15N]-H-Ras (1 to 166) (unknown origin) by NMR spectrometry
Measurement: Kd = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 245.28, ALogP 2.32, HBA 4, HBD 3, PSA 61.72, QED 0.43
Compound (SMILES): OC[C@H]1OC(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SGKBFZBORQFPGT-QUIYGKKVSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to [15N]-H-Ras (1 to 166) (unknown origin) by NMR spectrometry
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 407.42, ALogP -0.17, HBA 9, HBD 6, PSA 143.08, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1C(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HHQJHPLXABTGNM-HDKZTWHISA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to [15N]-H-Ras (1 to 166) (unknown origin) by NMR spectrometry
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.47, ALogP -0.02, HBA 9, HBD 6, PSA 151.95, QED 0.24
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(N(Cc3ccc(O)c(O)c3)OCc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: OADLFTHGFHOCPB-AZSYEFFYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to [15N]-H-Ras (1 to 166) (unknown origin) by NMR spectrometry
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 569.56, ALogP -2.34, HBA 14, HBD 9, PSA 222.23, QED 0.11
Compound (SMILES): CCSC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: RRWZUSKSBARQGT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.25, ALogP 1.21, HBA 7, HBD 3, PSA 139.79, QED 0.71
Compound (SMILES): CNC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: JBTIPCKQKYSTJH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.17, ALogP -0.32, HBA 6, HBD 4, PSA 151.82, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XKKRDYPJKAIRNM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 314.23, ALogP 1.55, HBA 6, HBD 3, PSA 139.79, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1
InChIKey: UVNROFSUSGLIFF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 285.24, ALogP 2.24, HBA 4, HBD 2, PSA 96.7, QED 0.84
Compound (SMILES): CCCCCc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: WGHQFWLDNGXLEE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.25, ALogP 2.05, HBA 5, HBD 3, PSA 122.72, QED 0.55
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCCC2)o1
InChIKey: KADHPKQXFJCPTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.29, ALogP 2.44, HBA 5, HBD 3, PSA 122.72, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccccc2)o1
InChIKey: DCKNANZRLHXMQY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.21, ALogP 1.99, HBA 5, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cc2ccccc2)o1
InChIKey: PXZIGKNWHFTDQN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.24, ALogP 1.91, HBA 5, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cc2cccs2)o1
InChIKey: CFTNQOYHWQAHMP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.27, ALogP 1.97, HBA 6, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): CC(C)Cc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: NEUXKYMMIFACAP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 286.22, ALogP 1.52, HBA 5, HBD 3, PSA 122.72, QED 0.73
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)co1
InChIKey: MTYJWXNZEDSOMC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.12, ALogP 0.32, HBA 5, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): C=CCc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: GIHKXVUJZIQTPE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 270.18, ALogP 1.05, HBA 5, HBD 3, PSA 122.72, QED 0.56
Compound (SMILES): CCCCc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: GZQQRCRYXHLWAF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 286.22, ALogP 1.66, HBA 5, HBD 3, PSA 122.72, QED 0.71
Compound (SMILES): CC(C)Sc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: CGXWBXRGEWPMSM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.26, ALogP 1.82, HBA 6, HBD 3, PSA 122.72, QED 0.58
Compound (SMILES): CC(C)(C)Sc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: IEFJQBQEASNEOX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 318.29, ALogP 2.21, HBA 6, HBD 3, PSA 122.72, QED 0.58
Compound (SMILES): CCCSc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: ILNDJLKFNLSNIT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.26, ALogP 1.82, HBA 6, HBD 3, PSA 122.72, QED 0.56
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Sc2ccccc2)o1
InChIKey: IBIJSTSDYCGVJN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.28, ALogP 2.47, HBA 6, HBD 3, PSA 122.72, QED 0.62
Compound (SMILES): COC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: IKAZYXVIVMAPCJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 288.15, ALogP 0.11, HBA 7, HBD 3, PSA 149.02, QED 0.53
Compound (SMILES): CCOC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: PJGLTOCBZGVGRU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 302.18, ALogP 0.5, HBA 7, HBD 3, PSA 149.02, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: AVIDYQUVXCOZOZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.41, ALogP 3.87, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)N(C)c2nc(-c3ccncc3)cs2)c1
InChIKey: DPJRGWXPXGPHGL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: RQKKDDPVAKBRAI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.44, ALogP 3.88, HBA 5, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: MQYQXIHEKOMMHJ-GFCCVEGCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.41, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)N[C@H](CO)c1ccccc1
InChIKey: OQORIVHBMBWOAH-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.41, ALogP 3.06, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): CC[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: PTROMZWPUXNMAK-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.44, ALogP 4.48, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): NC(=O)[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: LIJVDSICFNWJFS-AWEZNQCLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.41, ALogP 2.55, HBA 5, HBD 3, PSA 110, QED 0.65
Compound (SMILES): COC[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: OTQBWQLVWMNWBE-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.44, ALogP 3.71, HBA 5, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: PZUHTMLHMMXBQW-GFCCVEGCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.44, ALogP 4.1, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(F)c1
InChIKey: BZMYCBISXGQOME-LLVKDONJSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1
InChIKey: ZZOWQPSBJUXHCA-LLVKDONJSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.85, ALogP 4.74, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: MQYQXIHEKOMMHJ-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.41, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)N[C@@H](CO)c1ccccc1
InChIKey: OQORIVHBMBWOAH-AWEZNQCLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.41, ALogP 3.06, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): CC[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: PTROMZWPUXNMAK-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.44, ALogP 4.48, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): NC(=O)[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: LIJVDSICFNWJFS-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.41, ALogP 2.55, HBA 5, HBD 3, PSA 110, QED 0.65
Compound (SMILES): COC[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1
InChIKey: OTQBWQLVWMNWBE-HNNXBMFYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 354.44, ALogP 3.71, HBA 5, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): COc1cccc([C@H](C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: PZUHTMLHMMXBQW-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 354.44, ALogP 4.1, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(F)c1
InChIKey: BZMYCBISXGQOME-NSHDSACASA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1
InChIKey: ZZOWQPSBJUXHCA-NSHDSACASA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.85, ALogP 4.74, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): C[C@H](c1ccccc1)N(C)C(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: FSEYAVOCUCTBIZ-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.44, ALogP 4.43, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): C[C@@H](c1ccccc1)N(C)C(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: FSEYAVOCUCTBIZ-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.44, ALogP 4.43, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)NC(CO)c1ccccc1
InChIKey: OQORIVHBMBWOAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.41, ALogP 3.06, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): CC(NC(=O)Nc1nc(-c2ccncc2)cs1)c1cccc(F)c1
InChIKey: BZMYCBISXGQOME-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: UJYHOKCIZXHJLJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 326.38, ALogP 3.23, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: PAGXKEYNHPLVED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM.
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCCc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: MLRYTAMVJDLBKI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.41, ALogP 3.57, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C@@H]2c2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: GXYXOQNLWDVZCK-UCIPEFGISA-N
Target: Glucose-6-phosphate exchanger SLC37A4 (SINGLE PROTEIN), Homo sapiens
UniProt: O43826
Assay: Inhibition of G6PT1 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 502.95, ALogP 3.13, HBA 7, HBD 4, PSA 133.52, QED 0.32