lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: WWZHQXSBWHHZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.46, ALogP 3.55, HBA 6, HBD 2, PSA 85.37, QED 0.58
Compound (SMILES): CCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: NVVKFCFAEMFCSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.44, ALogP 3.93, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): CCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: QAYGQCLDOXUAIH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.46, ALogP 4.32, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CC(C)Oc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: CLOVICBVGBJXBZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.46, ALogP 4.31, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: OMTODGNXVHOPIA-UHFFFAOYSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1F)Nc1nc(-c2ccncc2)cs1
InChIKey: WAJISDOQPUVLIR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: YXAJDASWQIYBED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 328.37, ALogP 3.67, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): O=C(NCc1cccc(Cl)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: ZMGTUZCVLJJGGU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.83, ALogP 4.18, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1nc(-c2ccncc2)cs1
InChIKey: CDTKUIUXLBVZEB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.83, ALogP 4.18, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: LXIXCUDCSIGRGS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.83, ALogP 4.18, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: FFEPZGFRGNUZQU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.41, ALogP 3.84, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccccc1CNC(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: FGYYZRLXPMASHQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.41, ALogP 3.84, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: WBRWCBQGSFXWIW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.41, ALogP 3.84, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1
InChIKey: DMJIVIUKEVILJD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(COc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12
InChIKey: BAKYRZWLXMZDHC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
InChIKey: BXQCPJKMAVAOIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F
InChIKey: RHZOBQUFIPYJNS-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.33, ALogP 3.6, HBA 5, HBD 1, PSA 90.63, QED 0.74
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: MNTWNPZVEDQTQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.34, ALogP 3.46, HBA 5, HBD 1, PSA 90.63, 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 TRPV4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.79
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-somatostatin from human sst4 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-somatostatin from human sst4 receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-somatostatin from human sst2a receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-somatostatin from human sst2a receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
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 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 = 3100 nM (pChEMBL 5.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-somatostatin from human sst2a receptor after 2 hrs by beta scintillation counting analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3550 nM (pChEMBL 5.449999809265137)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 2650 nM (pChEMBL 5.579999923706055)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3110 nM (pChEMBL 5.510000228881836)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 2320 nM (pChEMBL 5.630000114440918)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3560 nM (pChEMBL 5.449999809265137)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3940 nM (pChEMBL 5.409999847412109)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 15960 nM (pChEMBL 4.800000190734863)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 337.49, ALogP 6.33, HBA 4, HBD 1, PSA 37.28, QED 0.4
Compound (SMILES): CC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1
InChIKey: RDXYJJXWOKJWSR-YBEGLDIGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 1530 nM (pChEMBL 5.820000171661377)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 2780 nM (pChEMBL 5.559999942779541)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 8850 nM (pChEMBL 5.050000190734863)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 6000 nM (pChEMBL 5.21999979019165)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 4780 nM (pChEMBL 5.320000171661377)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3750 nM (pChEMBL 5.429999828338623)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 2190 nM (pChEMBL 5.659999847412109)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 2880 nM (pChEMBL 5.539999961853027)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3490 nM (pChEMBL 5.460000038146973)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 3190 nM (pChEMBL 5.5)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 4530 nM (pChEMBL 5.340000152587891)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 10840 nM (pChEMBL 4.960000038146973)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 11530 nM (pChEMBL 4.940000057220459)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 12610 nM (pChEMBL 4.900000095367432)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 7550 nM (pChEMBL 5.119999885559082)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 1410 nM (pChEMBL 5.849999904632568)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 1330 nM (pChEMBL 5.880000114440918)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 1790 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 1110 nM (pChEMBL 5.960000038146973)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 2880 nM (pChEMBL 5.539999961853027)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 1960 nM (pChEMBL 5.710000038146973)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 2760 nM (pChEMBL 5.559999942779541)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 4630 nM (pChEMBL 5.329999923706055)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 14530 nM (pChEMBL 4.840000152587891)
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: JQUWWCHJKXMEPD-HZHRSRAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 6230 nM (pChEMBL 5.210000038146973)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 4760 nM (pChEMBL 5.320000171661377)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 330.42, ALogP 4.8, HBA 5, HBD 1, PSA 50.17, QED 0.43
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: Inhibition of lysine deacetylase activity of human full length GST-tagged SIRT1 expressed in Escherichia coli using H2N-HK-AcK-LM-COOH as substrate incubated with enzyme for 5 mins by reverse-phase HPLC analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 738.96, ALogP -0.75, HBA 10, HBD 9, PSA 286.38, QED 0.05
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: Inhibition of recombinant N-terminal His-tagged H-Ras (unknown origin) expressed in Escherichia coli M15 assessed as inhibition of GEF-mediated nucleotide exchange after 300 secs by luminescence spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
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: Inhibition of recombinant N-terminal His-tagged H-Ras (unknown origin) expressed in Escherichia coli M15 assessed as inhibition of GEF-mediated nucleotide exchange after 300 secs by luminescence spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
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: Inhibition of recombinant N-terminal His-tagged H-Ras (unknown origin) expressed in Escherichia coli M15 assessed as inhibition of GEF-mediated nucleotide exchange after 300 secs by luminescence spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.25, ALogP 1.21, HBA 7, HBD 3, PSA 139.79, QED 0.71
Compound (SMILES): CCCCCc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: WGHQFWLDNGXLEE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.22, ALogP 1.52, HBA 5, HBD 3, PSA 122.72, QED 0.73
Compound (SMILES): C=CCc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: GIHKXVUJZIQTPE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.26, ALogP 1.82, HBA 6, HBD 3, PSA 122.72, QED 0.56
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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), Rattus norvegicus
UniProt: P19112
Assay: Inhibition of rat liver FBPase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (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 3.71, 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 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 = 29500 nM (pChEMBL 4.53000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 4.23, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): C[C@H](c1ccccc1)N(C)C(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: FSEYAVOCUCTBIZ-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.44, ALogP 4.43, HBA 4, HBD 1, PSA 58.12, QED 0.77