lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@@H](N)Cc1ccccc1
InChIKey: OMMLOPALFBBDAQ-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 275.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccccc1
InChIKey: DAMPSYCFDAMTAZ-YVSFHVDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 297.4, ALogP 2.24, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccccc1Cl
InChIKey: LGIGZNPOSZRUQO-IVSAIRAKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 331.85, ALogP 2.89, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): Cc1ccccc1C[C@@H](N)CC(=O)N1[C@H](C#N)C[C@@H]2CCC[C@@H]21
InChIKey: MHURCOCOHXOEJA-MHORFTMASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 76720 nM (pChEMBL 4.119999885559082)
Descriptors: MW 311.43, ALogP 2.55, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cccc(F)c1
InChIKey: LJMGNDMZAPMRBO-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 36530 nM (pChEMBL 4.440000057220459)
Descriptors: MW 315.39, ALogP 2.38, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(F)cc1
InChIKey: GJARWQKSQDKEOY-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 315.39, ALogP 2.38, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(I)cc1
InChIKey: AKXPCCGHYNOAMZ-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 423.3, ALogP 2.84, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: UOIFXWUYAWJPJP-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.4, ALogP 3.26, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: AAMHEKBKKUYLPS-GUSZCTEKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 366.29, ALogP 3.55, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1
InChIKey: HCXKKFMJDKWYCV-LOUJCGABSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 47440 nM (pChEMBL 4.320000171661377)
Descriptors: MW 366.29, ALogP 3.55, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)cc(F)c1
InChIKey: RGLZNVFLDHJLRI-IEAZIUSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 333.38, ALogP 2.52, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LVDNNHBINPPRBD-IMODNSLOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 71680 nM (pChEMBL 4.139999866485596)
Descriptors: MW 351.37, ALogP 2.66, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3ccc(OCc4ccc(C(C)(C)C)cc4)cc3O)sc2c1
InChIKey: KHDGLBIAEBINGE-KCSSXMTESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 559.74, ALogP 6.88, HBA 7, HBD 3, PSA 99.08, QED 0.15
Compound (SMILES): CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4)cc3O)sc2c1
InChIKey: LTPCDICQVYDOOP-WKULSOCRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.07, ALogP 6.23, HBA 7, HBD 3, PSA 99.08, QED 0.16
Compound (SMILES): Cc1ccccc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: XSQBVAOOZUWVNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.33, ALogP 2.13, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1Cl
InChIKey: KRVBJEQIVDIUNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 313.75, ALogP 2.47, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cccc(Cl)c1
InChIKey: BWAICTCJSMQHLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 313.75, ALogP 2.47, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): Cc1ccc(Cl)c(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1
InChIKey: MDONDWLCISBSBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 327.78, ALogP 2.78, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: DQDASFFHMDSYAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.78, ALogP 2.78, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): CNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIKey: BFOWVKRAGHVYJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.8, ALogP 3.04, HBA 4, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)N(C)C
InChIKey: QIHLJTBBSVIFSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 3056 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.83, ALogP 3.38, HBA 4, HBD 2, PSA 87.9, QED 0.75
Compound (SMILES): CCNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIKey: RMCUEMSKMGVKOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.83, ALogP 3.43, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCCO
InChIKey: ZXKPOMXJHLXQKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.83, ALogP 2.4, HBA 5, HBD 4, PSA 116.92, QED 0.55
Compound (SMILES): CNCCNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIKey: NKTCWCPLTZQABU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.87, ALogP 2.63, HBA 5, HBD 4, PSA 108.72, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCCF
InChIKey: PNYZVAIGFZQRDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 373.82, ALogP 3.38, HBA 4, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): COCCNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIKey: OSTUOGNGBFCXNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.86, ALogP 3.06, HBA 5, HBD 3, PSA 105.92, QED 0.57
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCC(C)C
InChIKey: JCPLJMMYNOZMBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.88, ALogP 4.07, HBA 4, HBD 3, PSA 96.69, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NCc1ccccc1
InChIKey: STEACKYPSKNGJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 417.9, ALogP 4.61, HBA 4, HBD 3, PSA 96.69, QED 0.44
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)Nc1ccccc1
InChIKey: AOBREUVPEFZVPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 403.87, ALogP 4.94, HBA 4, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NC1CCN(C)CC1
InChIKey: WNZGPMKWLNIIEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 424.94, ALogP 3.51, HBA 5, HBD 3, PSA 99.93, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(N)n2)n1C
InChIKey: QMGFZXHYEOADBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 341.8, ALogP 2.79, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1cc(Cl)ccc1C
InChIKey: GPSCMUMAFNLGBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 355.83, ALogP 3.27, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccncn2)cc1C(N)=O
InChIKey: AOUBZGNTXINLBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 312.76, ALogP 3.2, HBA 3, HBD 2, PSA 84.66, QED 0.78
Compound (SMILES): CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1
InChIKey: BGPKIRZIIRONDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.8, ALogP 3.24, HBA 4, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): COc1ccc(CNc2nccc(-c3cc(C(N)=O)c(-c4cc(Cl)ccc4C)[nH]3)n2)cc1
InChIKey: MFHGBONQYSNHIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 447.93, ALogP 4.82, HBA 5, HBD 3, PSA 105.92, QED 0.38
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1C(N)=O
InChIKey: RZBOHPWHBKCYMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 502.02, ALogP 4.69, HBA 6, HBD 3, PSA 103.17, QED 0.35
Compound (SMILES): Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)n1C
InChIKey: GTPKZTQLTICGMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.05, ALogP 4.71, HBA 7, HBD 2, PSA 92.31, QED 0.39
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1Cl
InChIKey: MIEONHFLSVAHFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: ABUHZFPSYFNGPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.77, ALogP 2.48, HBA 5, HBD 3, PSA 119.91, QED 0.67
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: BOOUSDCCWQVKID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.33, ALogP 3.15, HBA 4, HBD 3, PSA 110.68, QED 0.67
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: CZUQYAXYBOEHCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.75, ALogP 3.49, HBA 4, HBD 3, PSA 110.68, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(OC(F)(F)F)ccc1Cl
InChIKey: IVXPIHCWBHLFEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.74, ALogP 3.37, HBA 5, HBD 3, PSA 119.91, QED 0.62
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: MOMYBDKTKLWNMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.3, ALogP 3.86, HBA 4, HBD 3, PSA 110.68, QED 0.56
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: FWVOSTMZZQGURQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.75, ALogP 3.49, HBA 4, HBD 3, PSA 110.68, QED 0.64
Compound (SMILES): CCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: GJWYRBQDZYWGDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.8, ALogP 3.04, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: DBTPIYXNTFESLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.35, ALogP 3.4, HBA 4, HBD 3, PSA 110.68, QED 0.65
Compound (SMILES): CC(C)c1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: KMWLMMWKLAILOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.83, ALogP 3.6, HBA 4, HBD 3, PSA 110.68, QED 0.66
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: YGJNBROANRKOFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.44, ALogP 2.91, HBA 5, HBD 4, PSA 85.6, QED 0.46
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIKey: GLRJALDZUZJDJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 9.94 nM (pChEMBL 8)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: LWSORTKUYSYDMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 14.02 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.5, ALogP 3.64, HBA 5, HBD 3, PSA 76.81, QED 0.5
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CCCCC2)c1-c1nc2ccccc2[nH]1
InChIKey: BUQVVDYITJQVHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 4.88, HBA 4, HBD 3, PSA 73.57, QED 0.49
Compound (SMILES): O=c1[nH]c2sccc2c(NCC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIKey: SAGMBVDXDZZTSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 379.49, ALogP 3.54, HBA 5, HBD 4, PSA 85.6, QED 0.44
Compound (SMILES): NCCNc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2sccc12
InChIKey: MARMCAFQUOLXGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.4, ALogP 2.5, HBA 5, HBD 4, PSA 99.59, QED 0.46
Compound (SMILES): CNCCNc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2sccc12
InChIKey: YKCSBCHLLYUGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 2.76, HBA 5, HBD 4, PSA 85.6, QED 0.42
Compound (SMILES): CN(C)CCNc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2sccc12
InChIKey: PUXHRNVJEJFFSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 353.45, ALogP 3.11, HBA 5, HBD 3, PSA 76.81, QED 0.52
Compound (SMILES): O=c1[nH]c2sccc2c(NCCN2CCOCC2)c1-c1nc2ccccc2[nH]1
InChIKey: VQFWVSIEAILIIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.49, ALogP 2.88, HBA 6, HBD 3, PSA 86.04, QED 0.48
Compound (SMILES): COC(=O)CCNc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2sccc12
InChIKey: KCOMLANBYLKECE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 3.11, HBA 6, HBD 3, PSA 99.87, QED 0.47
Compound (SMILES): O=c1[nH]c2sccc2c(NCCO)c1-c1nc2ccccc2[nH]1
InChIKey: FOBUUKBGSYKIOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 2.54, HBA 5, HBD 4, PSA 93.8, QED 0.46
Compound (SMILES): O=c1[nH]c2sccc2c(N2CCC(CO)CC2)c1-c1nc2ccccc2[nH]1
InChIKey: VOVZKCLMZZISTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.34, HBA 5, HBD 3, PSA 85.01, QED 0.51
Compound (SMILES): O=c1[nH]c2sccc2c(N2CCCCC2)c1-c1nc2ccccc2[nH]1
InChIKey: DIGSLJLGYILPLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.45, ALogP 4.12, HBA 4, HBD 2, PSA 64.78, QED 0.57
Compound (SMILES): O=c1[nH]c2sccc2c(N2CCOCC2)c1-c1nc2ccccc2[nH]1
InChIKey: REAARKJSKYURDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 2.97, HBA 5, HBD 2, PSA 74.01, QED 0.58
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: JCHWETQOLSPUBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 399.91, ALogP 3.95, HBA 5, HBD 4, PSA 85.6, QED 0.42
Compound (SMILES): CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4ccc(OCc5ccc(C(C)(C)C)cc5)cc4O)sc3c2)CC1
InChIKey: DUVWBNBWFZVGMI-ALQBTCKLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 585.77, ALogP 7.27, HBA 7, HBD 3, PSA 99.08, QED 0.15
Compound (SMILES): CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4ccc(OCc5cccc(Cl)c5)cc4O)sc3c2)CC1
InChIKey: UEYWDFIPCZGLRV-WCMJOSRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs
Measurement: EC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 564.11, ALogP 6.62, HBA 7, HBD 3, PSA 99.08, QED 0.17
Compound (SMILES): CCN(CC)Cc1ccc2nc(NC(=O)N/N=C/c3ccc(OCc4csc(Cc5ccc6c(c5)OCO6)n4)cc3O)sc2c1
InChIKey: YYSJEUAZTCHKMV-ROPCREHHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 644.78, ALogP 6.35, HBA 11, HBD 3, PSA 130.43, QED 0.11
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cc1
InChIKey: XBKNNPZVSZKDRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.43, ALogP 4.27, HBA 4, HBD 2, PSA 75.08, QED 0.57
Compound (SMILES): NC[C@H](Oc1cnc(-c2ccoc2)c(-c2c[nH]c3ncccc23)c1)c1ccccc1
InChIKey: GQBPIQNQRCHGPJ-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.45, ALogP 4.96, HBA 5, HBD 2, PSA 89.96, QED 0.42
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIKey: ODZMLPDPZFTGIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 322.42, ALogP 1.53, HBA 5, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1
InChIKey: XUKGFHHTSUKORV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 362.32, ALogP 2.97, HBA 6, HBD 2, PSA 84.21, QED 0.75
Compound (SMILES): N#Cc1c[nH]c2c(C(N)=O)ccc(OC3CCNCC3)c12
InChIKey: LJQBAOLMNHGSQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.32, ALogP 1.27, HBA 4, HBD 3, PSA 103.93, QED 0.79
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCCN)s3)ccnc2[nH]1
InChIKey: AETIDEIXYCAWOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.44, ALogP 1.84, HBA 5, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.49, ALogP 4.29, HBA 7, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: JCHWETQOLSPUBV-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 399.91, ALogP 3.95, HBA 5, HBD 4, PSA 85.6, QED 0.42
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: YAEZOSOQDOYVCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 40.98 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.88, ALogP 3.56, HBA 5, HBD 4, PSA 85.6, QED 0.43
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: WEPIAXIAUHNMJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.95, ALogP 4.29, HBA 5, HBD 3, PSA 76.81, QED 0.46
Compound (SMILES): O=c1[nH]c2sc(Br)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MQFYZWYYZGTHAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 444.36, ALogP 4.06, HBA 5, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): O=c1[nH]c2sc(Br)cc2c(NC2CCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: WQUYFKRIHZMCOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 15.34 nM (pChEMBL 7.809999942779541)
Descriptors: MW 430.33, ALogP 3.67, HBA 5, HBD 4, PSA 85.6, QED 0.4
Compound (SMILES): COc1ccc2[nH]c(-c3c(N[C@H]4CCCNC4)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: NTXWXFSAJRMWNA-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 429.93, ALogP 3.96, HBA 6, HBD 4, PSA 94.83, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3c(NC4CN5CCC4CC5)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: PPDVXGPIYKGZHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 455.97, ALogP 4.3, HBA 6, HBD 3, PSA 86.04, QED 0.43
Compound (SMILES): Cc1cc2c(NC3CCCNC3)c(-c3nc4ccccc4[nH]3)c(=O)[nH]c2s1
InChIKey: CQYZLNWHKUTSMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 4, PSA 85.6, QED 0.44
Compound (SMILES): Cc1cc2c(NC3CCNC3)c(-c3nc4ccccc4[nH]3)c(=O)[nH]c2s1
InChIKey: HLDBXBPGSYFYTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 365.46, ALogP 3.22, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2ccsc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MRBNLCLXWRXFJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2ccsc2c(NC2CCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: BPZPMNUSOUACHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 24.73 nM (pChEMBL 7.610000133514404)
Descriptors: MW 351.44, ALogP 2.91, HBA 5, HBD 4, PSA 85.6, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccccc23)c1
InChIKey: ZHDHTEOEZSHAMZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3cccc(Cl)c23)c1
InChIKey: QIUJMMONQHIQQM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 307.76, ALogP 2.53, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c3cccc(Cl)c23)cc1
InChIKey: QECFNUDMQVWNDX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.76, ALogP 2.53, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): NC(=O)c1cccc(-c2n[nH]c3cccc(Cl)c23)c1
InChIKey: ZTCSCMJRLGYLPR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length human MEK4 (Carna Biosciences) was measured using the ADP-Glo assay (Promega) with 3 μM recombinant full-length human p38α (MAPK14). The concentration of ATP used for high throughput screening was 3 μM (equal to the ATP KM value for MEK4). For ATP competition studies, the ATP concentration was varied (1, 4, 12, or 45 μM). Standard ADP-Glo assay buffer contained 25 mM Tris-HCl, 5 mM beta-glycerophosphate, 2 mM dithiothreitol (DTT), 0.1 mM Na3VO4, and 10 mM MgCl2 at pH 7.5. Triton X-100 was added at a final concentration of 0.01% (w/v) for the aggregation studies. For MEK family profiling, recombinant active full-length human MEK1, 2, 3, 4, 5, 6, and 7 (Carna Biosciences) were used together with 3 μM recombinant full-length substrates. p38α was used for MEK3, 4, and 6. Jnk1B (MAPK8) was used for MEK4 and 7. Erk2 (MAPK1) was used for MEK1 and 2. Erk5 (MAPK7) was used for MEK5. All reactions included 0.6 μM ATP, a concentration that was at least 2-fold below the empirically determined ATP KM values for all MEKs.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): NCc1cccc(-c2n[nH]c3cccc(Cl)c23)c1
InChIKey: RTCPTVMVVUEHFS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.72, ALogP 3.34, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3cccc(-c4c(F)cccc4F)c23)c1
InChIKey: WUFAULWDJBLNDT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.4, ALogP 3.82, HBA 3, HBD 2, PSA 88.84, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(-c4ccccc4)cc23)c1
InChIKey: ISGSGQVHSWJQHR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 349.42, ALogP 3.54, HBA 3, HBD 2, PSA 88.84, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3cc(-c4ccccc4)ccc23)c1
InChIKey: RVAJALXTQIKGPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.42, ALogP 3.54, HBA 3, HBD 2, PSA 88.84, QED 0.59
Compound (SMILES): COc1cccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c12
InChIKey: NJDYHCYHHMDKMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 303.34, ALogP 1.89, HBA 4, HBD 2, PSA 98.07, QED 0.77
Compound (SMILES): COc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: CGJHRRDFRITZSG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.34, ALogP 1.89, HBA 4, HBD 2, PSA 98.07, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: WJMWEDMHIXNQSH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 330.37, ALogP 1.84, HBA 4, HBD 3, PSA 117.94, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2c1
InChIKey: VBGRJUHCSLAQJQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 330.37, ALogP 1.84, HBA 4, HBD 3, PSA 117.94, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)c4cccs4)cc23)c1
InChIKey: JCWMYHHWIAVKSB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.47, ALogP 3.19, HBA 5, HBD 3, PSA 117.94, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3cc(NC(=O)c4cccs4)ccc23)c1
InChIKey: HNRWRQXKGQOHEA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 398.47, ALogP 3.19, HBA 5, HBD 3, PSA 117.94, QED 0.49
Compound (SMILES): CNC(=O)c1ccc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2c1
InChIKey: MBWYWVDKQCZNST-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.37, ALogP 1.24, HBA 4, HBD 3, PSA 117.94, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(OCc4ccccc4)cc23)c1
InChIKey: WANHTVLKRBRQNN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.44, ALogP 3.46, HBA 4, HBD 2, PSA 98.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(OCCc4cccs4)cc23)c1
InChIKey: SAPNYXBZSSOJNZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.5, ALogP 3.56, HBA 5, HBD 2, PSA 98.07, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Cc4ccccc4)cc23)c1
InChIKey: WCYCISQGDVZZOB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 406.47, ALogP 3.06, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Cc4cccs4)cc23)c1
InChIKey: WWSXGQDDJXEGQJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.5, ALogP 3.12, HBA 5, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4cccs4)cc23)c1
InChIKey: BACIJVCILOSSEY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.52, ALogP 2.74, HBA 6, HBD 3, PSA 135.01, QED 0.44
Compound (SMILES): Cc1cccc(CS(=O)(=O)Nc2ccc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3c2)c1
InChIKey: SMTXJKVNUJBGQP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.55, ALogP 3.13, HBA 5, HBD 3, PSA 135.01, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Nc4ccccc4)cc23)c1
InChIKey: UGCZNDYBDIDDPO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.45, ALogP 3.52, HBA 4, HBD 4, PSA 129.97, QED 0.41
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N(C)c1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: VAHNSAUSYWMODZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.59, ALogP 4.67, HBA 4, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NS(=O)(=O)Nc4ccccc4)cc23)c1
InChIKey: ZOEKLDLQQXDJBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.51, ALogP 2.65, HBA 5, HBD 4, PSA 147.04, QED 0.36