lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: MDNZIGDKCDGDNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)c1
InChIKey: CMTGUQQGJIMPNK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)cc1
InChIKey: ZLVZGNQVOBOSSF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): CN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: GYKASZXCCZSDNO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 490.65, ALogP 6.78, HBA 5, HBD 2, PSA 75.72, QED 0.35
Compound (SMILES): CN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2[Si](C)(C)C)cc1
InChIKey: HSVMYEPBFOEVFN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 506.72
Compound (SMILES): CN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: OGPNKYZOKAHRQF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.64, ALogP 6.92, HBA 5, HBD 2, PSA 75.72, QED 0.33
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1F
InChIKey: UCTYISBEHVSILF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.72, ALogP 8.25, HBA 5, HBD 2, PSA 75.72, QED 0.21
Compound (SMILES): CC(C)N1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIKey: NKYCOBGQTJWNEM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 989 nM (pChEMBL 6)
Descriptors: MW 534.68, ALogP 7.45, HBA 5, HBD 2, PSA 75.72, QED 0.31
Compound (SMILES): CC(C)CCN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIKey: ONNPFSWGMGWOBX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 562.73, ALogP 8.09, HBA 5, HBD 2, PSA 75.72, QED 0.26
Compound (SMILES): CC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIKey: KCLJRXLNQBTLIF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.71, ALogP 7.56, HBA 5, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): CC(C)CN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
InChIKey: YOLYNCYHXFKXEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 548.7, ALogP 7.7, HBA 5, HBD 2, PSA 75.72, QED 0.29
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cccc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: REUQDXNRIHMJKE-HFMPRLQTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.55, ALogP 5.25, HBA 4, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: HJUQWFCFPAEZGB-YDHSSHFGSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 444.54, ALogP 4.64, HBA 5, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cc(F)cnc34)CC2)[C@H]1c1ccccc1
InChIKey: NKPDQKILCAOJCZ-YDHSSHFGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 462.53, ALogP 4.78, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cccnc43)CC2)[C@H]1c1ccccc1
InChIKey: VERJHOAQBPYQNX-LNLFQRSKSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 406.49, ALogP 4.18, HBA 5, HBD 1, PSA 80.22, QED 0.71
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4ccncc43)CC2)[C@H]1c1ccccc1
InChIKey: ASPAIZVXHBLSIT-ZWOKBUDYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.49, ALogP 4.18, HBA 5, HBD 1, PSA 80.22, QED 0.71
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cnccc43)CC2)[C@H]1c1ccccc1
InChIKey: VNRKPTDAMCLGEX-ZWOKBUDYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.49, ALogP 4.18, HBA 5, HBD 1, PSA 80.22, QED 0.71
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4ncccc43)CC2)[C@H]1c1ccccc1
InChIKey: LXUUSGOHHUQMAK-LNLFQRSKSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.49, ALogP 4.18, HBA 5, HBD 1, PSA 80.22, QED 0.71
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cncnc43)CC2)[C@H]1c1ccccc1
InChIKey: AQSATLITSNDZSM-BQFCYCMXSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.47, ALogP 3.58, HBA 6, HBD 1, PSA 93.11, QED 0.72
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)ccc43)CC2)[C@H]1c1ccccc1
InChIKey: JLUWGYRKHZWQDW-IPJJNNNSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 430.51, ALogP 4.66, HBA 5, HBD 1, PSA 91.12, QED 0.65
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(C#N)cccc43)CC2)[C@H]1c1ccccc1
InChIKey: VJWOVHIEGPXVQC-IPJJNNNSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.51, ALogP 4.66, HBA 5, HBD 1, PSA 91.12, QED 0.65
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)cnc43)CC2)[C@H]1c1ccccc1
InChIKey: ZKUPHCJCVQFXDM-BJLQDIEVSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 431.5, ALogP 4.05, HBA 6, HBD 1, PSA 104.01, QED 0.67
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)c(F)cc43)CC2)[C@H]1c1ccccc1
InChIKey: KOIGSPGBVAOKRC-SPEDKVCISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1
InChIKey: GTRSBOPVOQICBF-SPEDKVCISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)N[C@H]1CC[C@H](n2c(=O)[nH]c3ccccc32)CC1)S(=O)(=O)c1ccccc1
InChIKey: DGMXWRVMCVATCV-MEMLXQNLSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 569.08, ALogP 4.49, HBA 6, HBD 2, PSA 113.5, QED 0.33
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2CC(c3ccccc3)CC2=O)cc1
InChIKey: IZOKTXQAWGRXBN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.47, ALogP 5.01, HBA 3, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)CCC2c2ccccc2)cc1
InChIKey: SMTHEHLVVRPFAV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.47, ALogP 5.36, HBA 3, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)CC[C@@H]2c2ccccc2)cc1
InChIKey: SMTHEHLVVRPFAV-HSZRJFAPSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.47, ALogP 5.36, HBA 3, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)CC[C@H]2c2ccccc2)cc1
InChIKey: SMTHEHLVVRPFAV-QHCPKHFHSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.47, ALogP 5.36, HBA 3, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): CC1(C)CCC(=O)N1c1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: FYFSRCKNRRVQFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.43, ALogP 4.39, HBA 3, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): CC1CCC(=O)N1c1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: XVMSHPLDAJVXDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.4, ALogP 4, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)CCC2c2ccccc2F)cc1
InChIKey: ZYBZOPYPMUQROP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 425.46, ALogP 5.49, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)CCC2c2cccc(F)c2)cc1
InChIKey: ZMOVZZCVGZWLQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.46, ALogP 5.49, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)CCC2c2ccc(F)cc2)cc1
InChIKey: GZWJBWUIOUNWLQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.46, ALogP 5.49, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIKey: BBDHPCGUAIKMEJ-JOCHJYFZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 409.45, ALogP 5.19, HBA 4, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1
InChIKey: LUYWAGVRXKSNLL-DEOSSOPVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Inhibition of PARP6 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 5.96, HBA 4, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(C(=O)Nc3ccnc4cccnc34)cc2)[C@H]1c1ccccc1
InChIKey: ZNAKJYRBQMWNHT-QHCPKHFHSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.49, ALogP 5.36, HBA 5, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](C(=O)Nc3cccc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: AMYVNCAWBFVJCR-HFMPRLQTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.55, ALogP 5.7, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIKey: YSJAMXFHVDNFTJ-MXKPZRPRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.46, ALogP 4.27, HBA 3, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: WLODUGKLVZJZCU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.42, ALogP 4.65, HBA 3, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2CCN(c3ccccc3)C2=O)cc1
InChIKey: RJSMLLZDWPAXDS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 4.93, HBA 3, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-BHIFYINESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-BDTNDASRSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by competitive SPR assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(S(C)(=O)=O)CC3)n2)n[nH]1
InChIKey: OEQWYBMMCJIJKN-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.54, ALogP 2.18, HBA 9, HBD 3, PSA 132.03, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCNCC3)n2)n[nH]1
InChIKey: DLAKFNPHZDVWQL-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.45, ALogP 2.51, HBA 8, HBD 4, PSA 106.68, QED 0.49
Compound (SMILES): Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)s1
InChIKey: BGCLPDIMXFCTKK-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 434.48, ALogP 3.06, HBA 10, HBD 2, PSA 100.98, QED 0.61
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: TXSZBYPJUSXOFM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.42, ALogP 2.03, HBA 10, HBD 3, PSA 126, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: HHTFIAAQLAURTD-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 417.42, ALogP 2.33, HBA 9, HBD 3, PSA 116.77, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: NFYAORHLODKCQX-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Competitive inhibition of JAK2 (unknown origin)
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 418.41, ALogP 2.3, HBA 9, HBD 2, PSA 113.97, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: GRFHCJSWTCLQRZ-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.44, ALogP 2.93, HBA 8, HBD 3, PSA 103.88, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: CYEHXFRTKYDPLR-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.42, ALogP 2.9, HBA 8, HBD 2, PSA 101.08, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cc3F)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: DDRVJAFCXMDEJM-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 TEL domain (unknown origin) transfected in mouse Ba/F3 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.43, ALogP 3.07, HBA 8, HBD 3, PSA 103.88, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cc3F)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: CIYADEJAXJTPOH-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.41, ALogP 3.04, HBA 8, HBD 2, PSA 101.08, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)cc(N3CCOCC3)n2)n[nH]1
InChIKey: FSGWUHMHSBTDLW-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.43, ALogP 2.19, HBA 9, HBD 3, PSA 116.77, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(Cl)c(N3CCOCC3)n2)n[nH]1
InChIKey: CAVXKRYGYMMNGC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.89, ALogP 3.45, HBA 8, HBD 3, PSA 103.88, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCS(=O)(=O)CC3)n2)n[nH]1
InChIKey: VUTANNSKXVAAIF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.5, ALogP 2.33, HBA 9, HBD 3, PSA 128.79, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(C)CC3)n2)n[nH]1
InChIKey: LIBIKEQDGUDLLZ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.48, ALogP 2.85, HBA 8, HBD 3, PSA 97.89, QED 0.55
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: FDQAIYCCCNPFJT-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin-S (unknown origin) using Z-Val-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 426.52, ALogP 1.62, HBA 5, HBD 4, PSA 136.54, QED 0.38
Compound (SMILES): CNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: BRRSUUJUAISHKS-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.54, ALogP 1.88, HBA 5, HBD 4, PSA 122.55, QED 0.35
Compound (SMILES): NC(=O)[C@H](CCCC(N)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: NBXZMEIRFQDBQR-NFBCFJMWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 442.52, ALogP 0.94, HBA 6, HBD 5, PSA 156.77, QED 0.31
Compound (SMILES): NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: MWZPEAGWEPRYSC-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.49, ALogP 1.23, HBA 5, HBD 4, PSA 136.54, QED 0.44
Compound (SMILES): NC(=O)[C@H](N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RDMYFZKEWPNJHO-JKSUJKDBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.41, ALogP 0.41, HBA 5, HBD 4, PSA 136.54, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ZCKPBUCQJNSBIM-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.53, ALogP 2.32, HBA 5, HBD 4, PSA 136.54, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: DWLNJCVDVXBQJY-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.53, ALogP 0.76, HBA 5, HBD 6, PSA 172.42, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YEEILQVFWQCOPU-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.48, ALogP 1.46, HBA 5, HBD 4, PSA 139.2, QED 0.38
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: FNGQMEPMMZKETL-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 429.54, ALogP 2.25, HBA 5, HBD 3, PSA 110.52, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: YLHSLCAPWDVDCF-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 397.48, ALogP 2.15, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: NKQIXAJNNAGYCR-UIOOFZCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 502.62, ALogP 3.29, HBA 5, HBD 4, PSA 136.54, QED 0.27
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(N)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: CWWZUEUMWSLBBF-UIOOFZCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 517.63, ALogP 2.87, HBA 6, HBD 5, PSA 162.56, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: APBQDXVAHFRLOH-UIOOFZCWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 537.06, ALogP 3.94, HBA 5, HBD 4, PSA 136.54, QED 0.25
Compound (SMILES): Cc1cccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CCCCN)C(N)=O)cc2)c1
InChIKey: GVMOPXPYQJUKBF-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.64, ALogP 3.6, HBA 5, HBD 4, PSA 136.54, QED 0.26
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: PKMMIXMKCHDGQI-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 516.64, ALogP 3.6, HBA 5, HBD 4, PSA 136.54, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CCCCN)C(N)=O)cc2)cc1
InChIKey: MZFQRJMSGIWNTR-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.64, ALogP 3.6, HBA 5, HBD 4, PSA 136.54, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: BGXRPFLJHLPYPK-ACHIHNKUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 578.71, ALogP 4.96, HBA 5, HBD 4, PSA 136.54, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: QVSGVZXBAFKBMA-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 508.64, ALogP 3.35, HBA 6, HBD 4, PSA 136.54, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: RPDWMXXBAIAUIW-VXBMVYAYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1141.22
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BALADSCWODEQKO-VTWSTLNFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 1213.46
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CLMGWOKOQGITJM-MENCHSDRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 1369.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FCWOUILCOQFWGF-UJKKYYSESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1027.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAECRZKMCOYFJV-RQJUBWCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using polyE4Y as substrate after 20 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1712.02
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XLZHSLMYWBFZBI-AUUUUFBLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1571.95
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CJAGWLIPKZZASV-HBLWGSOKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1730.03
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IXXVJXYPZASHND-DYISXROESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1589.96
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1Br
InChIKey: PIYGEYCSIDQPBD-KRXBUXKQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 29810 nM (pChEMBL 4.53000020980835)
Descriptors: MW 333.18, ALogP 4.06, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1Br
InChIKey: ISLGHLSSZNWKCG-QHHAFSJGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 67510 nM (pChEMBL 4.170000076293945)
Descriptors: MW 349.18, ALogP 3.77, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2)c(O)c1
InChIKey: PCFCHKZLDOEQDT-XVNBXDOJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 45270 nM (pChEMBL 4.340000152587891)
Descriptors: MW 363.21, ALogP 4.07, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1Br
InChIKey: KTDRYXACAFZEBC-KRXBUXKQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.17, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccs2)cc1Br
InChIKey: HTYUMEFJERFJPJ-GQCTYLIASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.21, ALogP 4.42, HBA 3, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccco2)cc1Br
InChIKey: JNBYOHQMQXHSFL-GQCTYLIASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.14, ALogP 3.95, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: HIPXDZALQQNVAB-IRXDYDNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 416.48, ALogP 0.35, HBA 6, HBD 5, PSA 165.22, QED 0.31
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JPXCEYCZUQKTHN-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 465.55, ALogP 2.1, HBA 5, HBD 5, PSA 152.33, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: AANWJAGWXWKADG-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.52, ALogP 1.33, HBA 6, HBD 5, PSA 156.77, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: ZRVAEWDTJYZZHA-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 452.6, ALogP 2.42, HBA 4, HBD 4, PSA 127.31, QED 0.39
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NWDWYMZEGRHESY-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.55, ALogP 1.74, HBA 4, HBD 4, PSA 127.31, QED 0.41