lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCOCC3)CC2)c(OC)c1
InChIKey: BPRTVWSFENDHFX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 621.82, ALogP 3.41, HBA 8, HBD 1, PSA 114.48, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: XQDRFXUPGZPPOW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: CSDKEBNKFQSWDP-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 306.34, ALogP 1.8, HBA 5, HBD 2, PSA 101.98, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2ccccc2)cc1
InChIKey: IUUNKBLBYPIGMX-MHWRWJLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 274.35, ALogP 1.95, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZCIZNPGXSRSRAR-UDWIEESQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.45, ALogP 3.25, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)C(N)CCCO)cc1
InChIKey: VHNMHUZIQYSNMA-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.48, ALogP 3.63, HBA 3, HBD 3, PSA 75.35, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCCCO)cc1
InChIKey: UKLIXHBQCDTKPU-IBGZPJMESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.5, ALogP 4.02, HBA 3, HBD 3, PSA 75.35, QED 0.48
Compound (SMILES): c1ccc2c(c1)CCC2Nc1nc(Nc2ccncc2)nc(N2CCNCC2)n1
InChIKey: QVDAOKRYVCHBRV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 388.48, ALogP 2.52, HBA 8, HBD 3, PSA 90.89, QED 0.61
Compound (SMILES): c1ccc2c(c1)CC(Oc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2
InChIKey: CBZPYDUOYXRYPL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.46, ALogP 1.97, HBA 8, HBD 2, PSA 88.09, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IGDSTPGRVUZEAO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 457.62, ALogP 5.68, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LYNLSHMBYBRFTN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 4796 nM (pChEMBL 5.320000171661377)
Descriptors: MW 469.63, ALogP 5.78, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc(CNC(=O)C(N)CCO)cc1
InChIKey: JPAAPSOIRSHBDT-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.48, ALogP 2.92, HBA 3, HBD 3, PSA 75.35, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(NCC(N)CCO)cc1
InChIKey: KJDNPUMTTRUFGN-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.47, ALogP 3.71, HBA 3, HBD 3, PSA 58.28, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@@H]2O)cc1
InChIKey: ASHANVMWNYTGQK-ROUUACIJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CN(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(NCc2cccs2)CC1
InChIKey: QQOGEFBZLDZTLL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 573.18, ALogP 5.22, HBA 5, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3cccs3)CC2)c(OC)c1
InChIKey: NECPFYMUAUYSCZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 619.83, ALogP 4.25, HBA 8, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccsc3)CC2)c(OC)c1
InChIKey: AYFSDKAZINYIAF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 619.83, ALogP 4.25, HBA 8, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccccc3)CC2)c(OC)c1
InChIKey: NNEUOWNHFVADBM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 613.8, ALogP 4.19, HBA 7, HBD 1, PSA 105.25, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccc(F)cc3)CC2)c(OC)c1
InChIKey: RTYFXNURHRXECA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 631.79, ALogP 4.33, HBA 7, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(CNC2CCN(S(=O)(=O)CCC3CCc4ccccc4N3S(=O)(=O)c3ccc(OC)cc3OC)CC2)cc1
InChIKey: RAHQNTORFBTXPI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 643.83, ALogP 4.2, HBA 8, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): COc1cccc(CNC2CCN(S(=O)(=O)CCC3CCc4ccccc4N3S(=O)(=O)c3ccc(OC)cc3OC)CC2)c1
InChIKey: SYIZKKJKESEDAB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 643.83, ALogP 4.2, HBA 8, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NC(C)c3ccccc3)CC2)c(OC)c1
InChIKey: XBCRFHORBHXYPU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 627.83, ALogP 4.75, HBA 7, HBD 1, PSA 105.25, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCCc3ccccc3)CC2)c(OC)c1
InChIKey: YPEFEMMVRUXHMR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 627.83, ALogP 4.23, HBA 7, HBD 1, PSA 105.25, QED 0.32
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ncncc21
InChIKey: APGISPPDWLSWQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.42, ALogP 2.96, HBA 5, HBD 0, PSA 63.16, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2CCC1CCN1CCC(NCc2cccs2)CC1
InChIKey: YWKPGWQHNFOGPP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 7196 nM (pChEMBL 5.139999866485596)
Descriptors: MW 530.16, ALogP 5.56, HBA 5, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): c1cncc(Nc2nc(NC3Cc4ccccc4C3)nc(N3CCNCC3)n2)c1
InChIKey: XGVMCEKGAYGKQC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 388.48, ALogP 2, HBA 8, HBD 3, PSA 90.89, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)CO)cc1
InChIKey: CQPCHNFFQJDZNB-MRXNPFEDSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.42, ALogP 2.85, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): c1ccc(Nc2nc(NC3Cc4ccccc4C3)nc(N3CCNCC3)n2)nc1
InChIKey: ZQORRHSPRYIQBI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.48, ALogP 2, HBA 8, HBD 3, PSA 90.89, QED 0.61
Compound (SMILES): c1ccc(Nc2nc(NC3Cc4ccccc4C3)nc(N3CCNCC3)n2)cc1
InChIKey: GVXHNUYTJSQAGV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 387.49, ALogP 2.6, HBA 7, HBD 3, PSA 78, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(C)O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DBFHDFUSJJCBCW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 4742 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.67, ALogP 6.02, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CO)cc1
InChIKey: CQPCHNFFQJDZNB-INIZCTEOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.42, ALogP 2.85, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)C(C)(N)CO)cc1
InChIKey: OFDYPFZMDQBFPA-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)COC)cc1
InChIKey: ZKHBSASDWQWCJW-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.45, ALogP 3.5, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@H]2O)cc1
InChIKey: ASHANVMWNYTGQK-MSOLQXFVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H]2NC[C@@H](O)[C@@H]2O)cc1
InChIKey: IHMKXPTZEFZPAS-SQNIBIBYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.46, ALogP 2.22, HBA 4, HBD 4, PSA 81.59, QED 0.52
Compound (SMILES): O=S(=O)(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: ZGLCFCFZNBHFMB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 594.22, ALogP 4.89, HBA 6, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): CCCNC1CCN(S(=O)(=O)CCC2CCc3ccccc3N2S(=O)(=O)c2ccc(OC)cc2OC)CC1
InChIKey: XPPJMZLNLXTIMY-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.76, ALogP 3.4, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCCCC3)n1)C2
InChIKey: HKPMPHZIPODWJI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.49, ALogP 3.58, HBA 7, HBD 2, PSA 78.86, QED 0.69
Compound (SMILES): CN1CCN(c2nc(Nc3ccncc3)nc(NC3Cc4ccccc4C3)n2)CC1
InChIKey: JEBRKVCPEQRUBJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.51, ALogP 2.34, HBA 8, HBD 2, PSA 82.1, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JSLRBQOORJVJEV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 4542 nM (pChEMBL 5.340000152587891)
Descriptors: MW 483.66, ALogP 6.17, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CN)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KMOVKNBFJZPRBZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 2928 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.66, ALogP 5.43, HBA 4, HBD 1, PSA 52.81, QED 0.45
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ncncc21
InChIKey: ZOGCPCPBHXLAHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.42, ALogP 3.38, HBA 6, HBD 0, PSA 72.12, QED 0.69
Compound (SMILES): CSc1ncc2c(n1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: OKFDWUZDYAMRLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 413.52, ALogP 3.68, HBA 6, HBD 0, PSA 63.16, QED 0.42
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)C(N)C(C)(C)O)cc1
InChIKey: WJGACUJATYWOCV-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.48, ALogP 3.63, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): CCCCCCCCc1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1
InChIKey: YOCXHMYZRPUOIB-OALUTQOASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.49, ALogP 2.93, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CCCCCCCCc1ccc(CCNC(=O)[C@H]2NCC[C@@H]2O)cc1
InChIKey: IGNXVIMJDGVWIV-PMACEKPBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.52, ALogP 2.97, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCCNCC3)n1)C2
InChIKey: ONNXCWJFSRPLRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2ccc(O)cc2)cc1
InChIKey: IIGZDWCFZBLSSI-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 290.34, ALogP 1.66, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): CSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: FNRRHBXSSQNLPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 426.52, ALogP 4.1, HBA 7, HBD 0, PSA 72.12, QED 0.46
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](CO)NC)cc1
InChIKey: ZNZSLEKAVRQQPG-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.45, ALogP 3.11, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc(NC[C@H]2NCC[C@@H]2O)cc1
InChIKey: HYRSLBURSLCHBA-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 304.48, ALogP 3.72, HBA 3, HBD 3, PSA 44.29, QED 0.58
Compound (SMILES): C[C@H](c1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@@H](N)Cc4ccccc4)nn3)nn2)nn1
InChIKey: TUCYWCJNVXTKPN-NLKOQUQSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET-based assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 634.79, ALogP 5.98, HBA 10, HBD 1, PSA 118.15, QED 0.17
Compound (SMILES): C[C@H](c1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
InChIKey: BZKPTTFMASMBMK-OBRFKISKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET-based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 805.99, ALogP 7.4, HBA 13, HBD 1, PSA 148.86, QED 0.1
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
InChIKey: NVUQQFVMKBCGKZ-PNEBBWCVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET-based assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 863.05, ALogP 6.32, HBA 14, HBD 2, PSA 177.96, QED 0.09
Compound (SMILES): CC(C)[C@H](N)c1cn([C@@H](Cc2ccccc2)c2cn([C@@H](Cc3ccccc3)c3cn([C@H](c4cn([C@H](C)c5ccccc5)nn4)C(C)C)nn3)nn2)nn1
InChIKey: JRLWOBNPZVAIRF-MESOCYPDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 709.91, ALogP 6.23, HBA 13, HBD 1, PSA 148.86, QED 0.13
Compound (SMILES): NCCNC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
InChIKey: ZNFSHKNMZVJMTK-WRWOYPQFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET-based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 892.09, ALogP 5.65, HBA 15, HBD 3, PSA 203.98, QED 0.08
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: UWDAKMDJVMGIPC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.31, ALogP 2.41, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: MREPJQZHXSDMKL-XNTDXEJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 225.25, ALogP 3.14, HBA 2, HBD 1, PSA 49.66, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIKey: CZLMLVYXQCJOGH-XDHOZWIPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 281.36, ALogP 4.43, HBA 2, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): O=C(O)c1ccc(/N=C/c2ccc(O)cc2)cc1
InChIKey: HRLVVRLMLAPCBI-OQLLNIDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.25, ALogP 2.84, HBA 3, HBD 2, PSA 69.89, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2CCC1CCCN1CCC(NCc2cccs2)CC1
InChIKey: NNHSNTVSIBPBEP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 544.19, ALogP 5.95, HBA 5, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2
InChIKey: IINABGAHVLQZSP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.48, ALogP 2, HBA 8, HBD 3, PSA 90.89, QED 0.61
Compound (SMILES): CNCCN(C)c1nc(Nc2ccncc2)nc(NC2Cc3ccccc3C2)n1
InChIKey: SJCIJDITXRSPCB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.5, ALogP 2.25, HBA 8, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2nc(Nc3ccncc3)nc(NC3Cc4ccccc4C3)n2)CCN1
InChIKey: VLKPPDYLOIXDDP-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RQYQDVZKXQROMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 6666 nM (pChEMBL 5.179999828338623)
Descriptors: MW 471.65, ALogP 5.46, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CNC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UQEOWNUYEQULCL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 484.69, ALogP 5.69, HBA 4, HBD 1, PSA 38.82, QED 0.4
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccc(C(=O)O)cc2)c1
InChIKey: QBUCOIMTCULYJT-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 271.27, ALogP 2.85, HBA 4, HBD 2, PSA 79.12, QED 0.84
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: VARGZGCBPRTJOZ-LFIBNONCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 239.27, ALogP 3.22, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): CNc1ncc2c(n1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: QALOBVQQEGVYCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 396.47, ALogP 3, HBA 6, HBD 1, PSA 75.19, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)[C@H](C)O)cc1
InChIKey: AFINAILKDBCXMX-WMLDXEAASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): CNc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: GFDZRHZKBRJIGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.47, ALogP 3.42, HBA 7, HBD 1, PSA 84.15, QED 0.71
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)[C@@H](C)O)cc1
InChIKey: AFINAILKDBCXMX-RHSMWYFYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@H](C)O)cc1
InChIKey: AFINAILKDBCXMX-YOEHRIQHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: WYNIZCUIDXTOCU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 560.14, ALogP 5.3, HBA 6, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): c1cc(Nc2nc(NC3CCCC3)nc(N3CCNCC3)n2)ccn1
InChIKey: QQVDBGDYWFLERO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.44, ALogP 1.77, HBA 8, HBD 3, PSA 90.89, QED 0.76
Compound (SMILES): C[C@H]1CN(c2nc(Nc3ccncc3)nc(NC3Cc4ccccc4C3)n2)CCN1
InChIKey: VLKPPDYLOIXDDP-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): C[C@@H]1CNCCN1c1nc(Nc2ccncc2)nc(NC2Cc3ccccc3C2)n1
InChIKey: YTZLVGNNQRAUDS-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@@H](O)CC)cc1
InChIKey: UYCUSHGDWRMTBH-ROUUACIJSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 320.48, ALogP 3.63, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc(CNC(=O)C(N)CO)cc1
InChIKey: NPMMZXKWHNBPTJ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.45, ALogP 2.53, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: BWUVASHCJZBOKE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.14, ALogP 5.08, HBA 5, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): O=C(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: ZKUDYKATSJZZEJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 558.17, ALogP 5.47, HBA 5, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): C[C@H]1CNCCN1c1nc(Nc2ccncc2)nc(NC2Cc3ccccc3C2)n1
InChIKey: YTZLVGNNQRAUDS-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): CCCCCCCCc1ccc(NC[C@@H](N)CO)cc1
InChIKey: RCARSJSFSXRXLF-MRXNPFEDSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.44, ALogP 3.32, HBA 3, HBD 3, PSA 58.28, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)CCO)cc1
InChIKey: QJTVTVAQRCRXSM-QGZVFWFLSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): O=S(=O)(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: NGRSBEOWJSJJPL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 580.2, ALogP 4.5, HBA 6, HBD 1, PSA 86.79, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCCC(C)C)CC2)c(OC)c1
InChIKey: GZEKBYKHVMXDNP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 593.81, ALogP 4.03, HBA 7, HBD 1, PSA 105.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CC3)CC2)c(OC)c1
InChIKey: JZKUQQJGKRTKRL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 577.77, ALogP 3.4, HBA 7, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): c1ccc(CCNc2nc(Nc3ccncc3)nc(N3CCNCC3)n2)cc1
InChIKey: AWMGQCCTIZRQSA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 376.47, ALogP 2.07, HBA 8, HBD 3, PSA 90.89, QED 0.58
Compound (SMILES): COc1ccc(O)c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: KQHYOFVUZWRGOU-LICLKQGHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow technique
Measurement: Ki = 130.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 320.37, ALogP 1.67, HBA 5, HBD 2, PSA 101.98, QED 0.82
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2nc(-c3ccccc3)ncc21
InChIKey: YJDRVZUFKMOWPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.52, ALogP 4.62, HBA 5, HBD 0, PSA 63.16, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: HJXUNYAALNBZSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 422.49, ALogP 2.22, HBA 8, HBD 1, PSA 96.61, QED 0.69
Compound (SMILES): Cn1ccc2cccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)c21
InChIKey: CSWCYAKVQTXBOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 507.64, ALogP 4.66, HBA 8, HBD 0, PSA 64.24, QED 0.34
Compound (SMILES): c1cc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCNCC5)c4n3)ccc2[nH]1
InChIKey: HBUZKDNKAOMUML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.49, ALogP 2.74, HBA 7, HBD 2, PSA 83.89, QED 0.55
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cc6ccccc6[nH]5)nc43)CC2)cc1
InChIKey: LDTQDFBNNNCIHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1
InChIKey: FPEIJQLXFHKLJV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.6, ALogP 4.04, HBA 8, HBD 1, PSA 87.99, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCNCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCc1ccccc1
InChIKey: ICFJNHPHRAUATE-LJFOUZCWSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.57, ALogP -1.86, HBA 8, HBD 5, PSA 192.27, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCNCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: VAUJCBWCINRPDX-NAWPZWMQSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 620.71, ALogP -0.38, HBA 7, HBD 5, PSA 186.28, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCNCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1cccc2ccccc12
InChIKey: JZQHCFAXFYJHKZ-UBGMWTFPSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 594.67, ALogP -0.79, HBA 7, HBD 5, PSA 186.28, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCNCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: RYVOHLCKXJZXHQ-LBTILYTESA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 720.83, ALogP 1.93, HBA 7, HBD 5, PSA 186.28, QED 0.11
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCCc1ccccc1
InChIKey: PYEZIWOKSSHHPN-VVZAMHAXSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 543.63, ALogP -0.66, HBA 6, HBD 5, PSA 183.04, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: DUEOTTMNHCIRSP-HECZBFAXSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 619.72, ALogP 1.21, HBA 6, HBD 4, PSA 174.25, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)C(=O)c1ccccc1
InChIKey: GSDMEQVRNXCRKU-UBHDCVQPSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 683.77, ALogP 2, HBA 7, HBD 4, PSA 191.32, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N1CCCCC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: OQSOMKCPKPRJCN-MSTCJZGASA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 719.84, ALogP 3.51, HBA 6, HBD 4, PSA 174.25, QED 0.13
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1
InChIKey: MATKXKBQRWTLGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc43)CC2)cc1
InChIKey: UHCGAHYSUYCMSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: JWPYYCZDPBGMRG-USQNJUIBSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 569.62, ALogP -1.39, HBA 9, HBD 4, PSA 209.78, QED 0.15
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCc1ccccc1
InChIKey: QJQRKEALZVXGMF-UBGMWTFPSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 631.69, ALogP -0.21, HBA 9, HBD 4, PSA 209.78, QED 0.15
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: DCQXYMFBPGGRNW-JXOUXBMHSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 720.83, ALogP 1.27, HBA 8, HBD 4, PSA 203.79, QED 0.19
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: VCVGIBMHLBEHEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1cccc2ccccc12
InChIKey: VSRUVTFNLDETTI-WBWJIJALSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.79, ALogP 0.86, HBA 8, HBD 4, PSA 203.79, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: MRYPCSWWHCHFHC-MSGJYDEZSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 820.95, ALogP 3.58, HBA 8, HBD 4, PSA 203.79, QED 0.12
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: VHCWDLOUNVJIHA-ONNQBUSKSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 603.63, ALogP -0.99, HBA 9, HBD 4, PSA 209.78, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(C)Cc1cccc2ccccc12
InChIKey: KLKZNHVHIVNCKY-JXOUXBMHSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 728.81, ALogP 1.26, HBA 8, HBD 4, PSA 203.79, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: NTLRDQCSNBXSDJ-BRUCVUQFSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 854.97, ALogP 3.98, HBA 8, HBD 4, PSA 203.79, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(C)C
InChIKey: XHVVEMKZXLYLJM-YCZVXOAYSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 519.56, ALogP -0.09, HBA 8, HBD 4, PSA 186.23, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NCc1cccc2ccccc12
InChIKey: WWLDGZNCDMPIRY-PPIMIXKSSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 630.7, ALogP 1.81, HBA 7, HBD 5, PSA 189.03, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21
InChIKey: XSTNOBYICDYADI-NCDBRUPZSA-N
Target: Legumain-like protease (SINGLE PROTEIN), Ixodes ricinus
UniProt: Q6PRC7
Assay: Inhibition of Ixodes ricinus asparaginyl endopeptidases
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.68, ALogP 1.32, HBA 7, HBD 4, PSA 180.24, QED 0.22
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)cc1
InChIKey: OYYLCADNQLXODI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): O=C(c1ccccc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: AOIQRIAWTIYQBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.56, ALogP 3.51, HBA 8, HBD 1, PSA 96.61, QED 0.47