lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC[C@H]3CO)c(O)cc(O)c12
InChIKey: NOSNUBCGTQGZEP-ZDUSSCGKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O.[Na+].[Na+]
InChIKey: AFSRGVYQDRORKZ-LFVAUMEJSA-L
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1066.97
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O.[Na+]
InChIKey: OJHWSCCWWXVLEK-ONLSBUQSSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 764.73, ALogP -5.86, HBA 18, HBD 12, PSA 332.95, QED 0.08
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O.[Na+]
InChIKey: QFVKDNAOAYPFHC-OBRARRHPSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 775.71, ALogP -8.25, HBA 20, HBD 14, PSA 396.27, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: WCVHWKOYNJCIIK-WJIZBFBYSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to MAG
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 836.91
Compound (SMILES): O=C(CF)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: NSHDGPMFHIZMSS-QWNWARSQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to MAG
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.49, ALogP 0.02, HBA 8, HBD 6, PSA 174.65, QED 0.22
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: SDAJURZKWKZNKX-GNBALSSESA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 831.78, ALogP -7.99, HBA 21, HBD 13, PSA 388.35, QED 0.06
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccc2ccccc12
InChIKey: KSPCSLLIKPNJLI-XUTJKUGGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 535.76, ALogP 6.56, HBA 6, HBD 2, PSA 71.09, QED 0.29
Compound (SMILES): Cn1cnc(S(=O)(=O)NC[C@H]2CC[C@H](Nc3nc4c(s3)CCSc3ccccc3-4)CC2)c1
InChIKey: RDZDUCYYNHXVJR-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 489.69, ALogP 4.14, HBA 8, HBD 2, PSA 88.91, QED 0.54
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccs1
InChIKey: SILSIRUUAVFJPH-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 491.73, ALogP 5.47, HBA 7, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: KXXRJPLVGJYKNI-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 437.66, ALogP 4.37, HBA 6, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: BEXYVJZINGOUCZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 397.54, ALogP 3.57, HBA 5, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: SGGBULVSXBNZCT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.6, ALogP 4.35, HBA 5, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): O=S(=O)(CC(F)(F)F)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: VPTZFIMHOQNVSK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 465.54, ALogP 4.5, HBA 5, HBD 2, PSA 71.09, QED 0.42
Compound (SMILES): CCS(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: NHZONZJBEYDOIY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.57, ALogP 3.96, HBA 5, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIKey: UGPGVMFORUSXDJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.59, ALogP 3.59, HBA 6, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIKey: WENDLSLEOSIVLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.62, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: XKJCSUZLEZLYSO-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 409.55, ALogP 3.71, HBA 5, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): O=S(=O)(CC(F)(F)F)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: LSOXJBOIOVVGQF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 451.51, ALogP 4.11, HBA 5, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)NCCOCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: FEOJWKNLVWAOGQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.57, ALogP 3.19, HBA 6, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): COc1ccc2c(c1)OCCc1sc(NC[C@H]3CC[C@H](NS(C)(=O)=O)CC3)nc1-2
InChIKey: BWTFCVIDGIPNSZ-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.59, ALogP 3.27, HBA 7, HBD 2, PSA 89.55, QED 0.72
Compound (SMILES): COc1cccc2c1OCCc1sc(N[C@H]3CC[C@H](CNS(C)(=O)=O)CC3)nc1-2
InChIKey: GGELRVVPIYDUJD-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.59, ALogP 3.27, HBA 7, HBD 2, PSA 89.55, QED 0.72
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccc(F)cc1-2
InChIKey: OQBZFIIYCJNPGI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 415.58, ALogP 3.73, HBA 6, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: DPRKRTXBKMPZFO-SAZUREKKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.58, ALogP 3.96, HBA 5, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCOc2ccccc2-3)CC1
InChIKey: FIXIEKBXGIPZOK-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 407.56, ALogP 3.26, HBA 6, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccccc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: FQTORGWOPKRRIE-YJQKFOBRSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 934.9, ALogP -6.55, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(Cl)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: OLURXRBSXPSUOW-LVEDWRNASA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 969.34, ALogP -5.9, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(F)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: CSGVLVZPZILAMK-LVEDWRNASA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 952.89, ALogP -6.41, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: DRRHTBUJSWLBFE-CCQOYGCXSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 831.78, ALogP -7.99, HBA 21, HBD 13, PSA 388.35, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(Cl)cc3)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: OBYZATOAFUVGER-SQFITOLPSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 969.34, ALogP -5.9, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: DJJUFBQWUFUKJN-SQFITOLPSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 952.89, ALogP -6.41, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
InChIKey: LQUPZEDLAFRGKS-YELLKPNESA-L
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1123.03
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(F)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
InChIKey: IOYVTELKDSTBKW-MQFFCBPRSA-L
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Inhibition of MAG -Fc chimera expressed in CHO cells using NeuAc alpha2-3Galbeta1-4GlcNAc-R coupled biotinylated polyacrylamide after 30 mins by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1244.15
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: SSWSLPCUNMAUSZ-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.44, ALogP 2.45, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): Cl.O=C(O)CN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: ZLYJDZGAMYRBMF-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.39, ALogP 1.62, HBA 4, HBD 3, PSA 98.74, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O
InChIKey: BBWKZZPNNLEBAU-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 373.45, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: JNAHDNDQSUGXPO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.47, ALogP 2.84, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): Cl.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: HUGQZSJOLXZACT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.42, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O.Cl
InChIKey: MVAPRARLGZLDBX-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.48, ALogP 2.61, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O.Cl
InChIKey: DSAMJFLLUBEPQJ-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.49, ALogP 2.17, HBA 5, HBD 3, PSA 101.98, QED 0.66
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O.Cl
InChIKey: PLPQUBBLGBDIKT-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 393.44, ALogP 2.4, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2
InChIKey: OKRVWCMZJGSHNR-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.36, ALogP 0.04, HBA 4, HBD 4, PSA 107.53, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ccccc12
InChIKey: UWAHPYYKKCDGEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 201.25, ALogP 2.43, HBA 4, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): Cn1c2ccccc2c2ncnc(N)c21
InChIKey: LBXWWXLWVSDRRD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 198.23, ALogP 1.7, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccccc3)ccc12
InChIKey: XWUJODNOEHBXOX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.35, ALogP 4.09, HBA 4, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Cn1c2cc(-c3ccccc3)ccc2c2ncnc(N)c21
InChIKey: ICGNJXWMOPJKIA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.33, ALogP 3.37, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): COC(=O)CN1C(CCN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: DHAFBYZCCBTVEW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 472.38, ALogP 3.78, HBA 6, HBD 0, PSA 54.37, QED 0.6
Compound (SMILES): COC(=O)CN1C(c2ccccc2)=Nc2ccc(C)cc2C1c1ccccc1
InChIKey: ZMWKHABCFQCHRI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 4.65, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=Nc2ccc(C)cc2C1c1ccccc1
InChIKey: QBNORYKAJBUHON-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.53, ALogP 4.68, HBA 7, HBD 0, PSA 69.59, QED 0.48
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccccc1
InChIKey: HYYQDTGAVFYWEW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 346.86, ALogP 6, HBA 2, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCc1ccccc1
InChIKey: GUCMRSUQSKLWCK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.89, ALogP 6.04, HBA 2, HBD 0, PSA 15.6, QED 0.55
Compound (SMILES): COc1ccccc1CN1C(C)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: NHFHNBYBRVBGPO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.89, ALogP 6, HBA 3, HBD 0, PSA 24.83, QED 0.56
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccccc1F
InChIKey: WDWQMEVYADKWMN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.85, ALogP 6.13, HBA 2, HBD 0, PSA 15.6, QED 0.55
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1cccc(Cl)c1
InChIKey: WBHNYGBOSGGJFP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.31, ALogP 6.65, HBA 2, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1cccc(C(F)(F)F)c1
InChIKey: SELVWNQMRSZBJI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.86, ALogP 7.01, HBA 2, HBD 0, PSA 15.6, QED 0.45
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1cccc(N(C)C)c1
InChIKey: ZMICZHITXCGEPK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.93, ALogP 6.06, HBA 3, HBD 0, PSA 18.84, QED 0.54
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccc(C)cc1
InChIKey: CDEORBLGVMIYOR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.89, ALogP 6.3, HBA 2, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccc(Cl)cc1
InChIKey: QNVQTTHRZMNVDK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.31, ALogP 6.65, HBA 2, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: LWVKNDINLFIXAJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.86, ALogP 7.01, HBA 2, HBD 0, PSA 15.6, QED 0.45
Compound (SMILES): CCN1C(C)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: RXHBKWUENATLEX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.79, ALogP 4.81, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCCCC1
InChIKey: DHUUHEYALVQGSS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.92, ALogP 5.28, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCOCC1
InChIKey: XKTXYERIMLVMSP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.9, ALogP 4.13, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C)CC1
InChIKey: MKMVBGHBAXVMGI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 382.94, ALogP 4.04, HBA 4, HBD 0, PSA 22.08, QED 0.8
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN(C)C
InChIKey: WJRKINJUFPNAKE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 327.86, ALogP 4.36, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCCN(C)C
InChIKey: MLJJLSUFQVBLMB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.89, ALogP 4.75, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): CNCCN1C(C)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: LMXLEVNEIVIVJL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.83, ALogP 4.01, HBA 3, HBD 1, PSA 27.63, QED 0.92
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCO
InChIKey: NCESCCJUVDLGLG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.79, ALogP 3.79, HBA 3, HBD 1, PSA 35.83, QED 0.94
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)OC(C)(C)C
InChIKey: PUYHZXXYOZRDFL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.92, ALogP 5.32, HBA 4, HBD 1, PSA 53.93, QED 0.76
Compound (SMILES): CC(=O)NCCN1C(C)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: FVINCYMHTZGLMU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.84, ALogP 3.93, HBA 3, HBD 1, PSA 44.7, QED 0.92
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)C1CC1
InChIKey: JEPSINGWMWRNJJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.88, ALogP 4.32, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): COc1ccc(-c2sc3ncnc(N)c3c2C)cc1OC
InChIKey: PLSQZNYFZHLXEU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 301.37, ALogP 3.27, HBA 6, HBD 1, PSA 70.26, QED 0.8
Compound (SMILES): Nc1ncnc2sc3c(c12)Cc1ccccc1-3
InChIKey: MVRGPOVOTMDPGM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.3, ALogP 2.84, HBA 4, HBD 1, PSA 51.8, QED 0.51
Compound (SMILES): CCOC(=O)C1CCc2c(sc3ncnc(N)c23)C1
InChIKey: UXLTXMSJJVKYIS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 277.35, ALogP 1.94, HBA 6, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): NC(=O)C1CCc2c(sc3ncnc(N)c23)C1
InChIKey: UWMCRKLQIMNHGN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 248.31, ALogP 0.86, HBA 5, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCOCC1)C3
InChIKey: BNYVOWLGZREVPF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 318.4, ALogP 1.24, HBA 6, HBD 1, PSA 81.34, QED 0.86
Compound (SMILES): Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: CWBMJRMRBYLMQG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.4, ALogP 2.83, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): CC1(C)CCc2c(sc3ncnc(N)c23)C1
InChIKey: UWGMGZUDNCESBU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 233.34, ALogP 2.79, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): Nc1ncnc2sc3c(c12)CCOC3
InChIKey: NAHUCSQAENCUOF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 207.26, ALogP 1.35, HBA 5, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): Nc1ncnc2sc3c(c12)CCc1ccccc1-3
InChIKey: WOXYHDZNBGWQNZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 253.33, ALogP 3.04, HBA 4, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(c1ccccc1)C3
InChIKey: UAQFOGQXJHVMKP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.38, ALogP 3.55, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N)c12
InChIKey: ZNYICHQQDRWFOZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 241.32, ALogP 3.25, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(C(=O)O)C3
InChIKey: ZANHAUNUWSBZNR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.29, ALogP 1.46, HBA 5, HBD 2, PSA 89.1, QED 0.8
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(C(=O)NCc1ccccc1)C3
InChIKey: BJKIMQXSNZGBHQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.44, ALogP 2.69, HBA 5, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: WUPRAPFVHDVNED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DPXSEIKYSLLDBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZNPGUOAVCPGMFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 287.34, ALogP 1.74, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cccc(O)c2)cc1
InChIKey: ARBNYMQQEDTZTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 273.31, ALogP 1.44, HBA 3, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIKey: JDTYHDTXJXYPHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cccc(C#Cc2ccccc2)c1
InChIKey: OCAOEAYUHKXMOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: XOLQGHOQNJNLTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1
InChIKey: XGMHQWMQPHELII-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 287.34, ALogP 1.74, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(C#Cc2cccc(F)c2)c1
InChIKey: MDKUJRWFTKRVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccccc1C#Cc1ccccc1
InChIKey: KTINRAQJJPNJIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2ccccc2S(N)(=O)=O)cc1
InChIKey: UUVIXVRUMQEVTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccccc1C#Cc1cccc(F)c1
InChIKey: ZKQUDWOVNSMSPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 4125 nM (pChEMBL 5.380000114440918)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
InChIKey: IKFRWHXPXCHEFR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.49, ALogP 3.76, HBA 6, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
InChIKey: KDISDFRLUVJJGD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.49, ALogP 3.76, HBA 6, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
InChIKey: PQSVPQAETLKNBZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 371.49, ALogP 3.76, HBA 6, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2F)[nH]1
InChIKey: RSJDFTPJBMVFEC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.45, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2cccc(F)c2)[nH]1
InChIKey: RBRWGAKNJGSHJG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.45, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccc(F)cc2)[nH]1
InChIKey: LMHOJJXXHUQQAO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 359.45, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2[N+](=O)[O-])[nH]1
InChIKey: VUCFBSJQULOLMA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.46, ALogP 3.66, HBA 7, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2cccc([N+](=O)[O-])c2)[nH]1
InChIKey: BNMUSVSWXJTYKH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.46, ALogP 3.66, HBA 7, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]1
InChIKey: AZDZBZFUDDHCPQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.46, ALogP 3.66, HBA 7, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2Cl)[nH]1
InChIKey: ALOWVBGCHHQIHK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2cccc(Cl)c2)[nH]1
InChIKey: JKHYSSUZYRXJOO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate by Michaelis-Menten method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): Nc1ncnc2sc3c(c12)CCCC3
InChIKey: QXPQVUQBEBHHQP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.29, ALogP 2.15, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC3
InChIKey: VHROFEHOOFIVDR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 191.26, ALogP 1.76, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Nc1ncnc2sc3c(c12)CCCCC3
InChIKey: WKVBWBRXKVWYEO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 219.31, ALogP 2.54, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Cc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: WVHVEKNMMTUUCR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 2.46, HBA 4, HBD 1, PSA 51.8, QED 0.74