lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Binding affinity to human BUB1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 82.55 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Binding affinity to human BUB1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 82.55 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Mitotic checkpoint protein BUB3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43684
Assay: Binding affinity to human BUB3 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 67.91 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Mitotic checkpoint protein BUB3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43684
Assay: Binding affinity to human BUB3 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 67.91 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Bystin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13895
Assay: Binding affinity to human BYSL incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3262.72 nM (pChEMBL 5.489999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Bystin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13895
Assay: Binding affinity to human BYSL incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 3262.72 nM (pChEMBL 5.489999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: eIF5-mimic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L1Q6
Assay: Binding affinity to human BZW1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 2538.05 nM (pChEMBL 5.590000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: eIF5-mimic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L1Q6
Assay: Binding affinity to human BZW1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 2538.05 nM (pChEMBL 5.590000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Ergosterol biosynthetic protein 28 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKR5
Assay: Binding affinity to human C14orf1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1695362.58 nM (pChEMBL 2.7699999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Uncharacterized protein C18orf63 (SINGLE PROTEIN), Homo sapiens
UniProt: Q68DL7
Assay: Binding affinity to human C18orf63 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 78890.61 nM (pChEMBL 4.099999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Uncharacterized protein C18orf63 (SINGLE PROTEIN), Homo sapiens
UniProt: Q68DL7
Assay: Binding affinity to human C18orf63 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 78890.61 nM (pChEMBL 4.099999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: GEL complex subunit OPTI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUV8
Assay: Binding affinity to human C20orf24 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 327.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: GEL complex subunit OPTI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUV8
Assay: Binding affinity to human C20orf24 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 327.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cilia- and flagella-associated protein 410 (SINGLE PROTEIN), Homo sapiens
UniProt: O43822
Assay: Binding affinity to human C21orf2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 504.22 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cilia- and flagella-associated protein 410 (SINGLE PROTEIN), Homo sapiens
UniProt: O43822
Assay: Binding affinity to human C21orf2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 573.95 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Glutamine amidotransferase-like class 1 domain-containing protein 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P0DPI2
Assay: Binding affinity to human C21orf33 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 121294.85 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: C2 domain-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YS7
Assay: Binding affinity to human C2CD5 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 36.18 nM (pChEMBL 7.440000057220459)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: C2 domain-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YS7
Assay: Binding affinity to human C2CD5 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 66.35 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Protein cholesin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRJ6
Assay: Binding affinity to human C7orf50 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 39375.39 nM (pChEMBL 4.409999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Protein cholesin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRJ6
Assay: Binding affinity to human C7orf50 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 39375.39 nM (pChEMBL 4.409999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Putative methyltransferase C9orf114 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T280
Assay: Binding affinity to human C9orf114 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3516.75 nM (pChEMBL 5.449999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Putative methyltransferase C9orf114 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T280
Assay: Binding affinity to human C9orf114 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 4006.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium-binding protein 39 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y376
Assay: Binding affinity to human CAB39 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 7.818 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium-binding protein 39 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y376
Assay: Binding affinity to human CAB39 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 7.818 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: CDK5 and ABL1 enzyme substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDN4
Assay: Binding affinity to human CABLES1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 96.05 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: CDK5 and ABL1 enzyme substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDN4
Assay: Binding affinity to human CABLES1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 174.79 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcyclin-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB71
Assay: Binding affinity to human CACYBP incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 505.71 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcyclin-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB71
Assay: Binding affinity to human CACYBP incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 505.71 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Binding affinity to human CAD incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 4.477 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Binding affinity to human CAD incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 4.477 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Binding affinity to human CALM1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 212.52 nM (pChEMBL 6.670000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Binding affinity to human CALM1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 212.52 nM (pChEMBL 6.670000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calreticulin (SINGLE PROTEIN), Homo sapiens
UniProt: P27797
Assay: Binding affinity to human CALR incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 24526.01 nM (pChEMBL 4.610000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calreticulin (SINGLE PROTEIN), Homo sapiens
UniProt: P27797
Assay: Binding affinity to human CALR incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 24526.01 nM (pChEMBL 4.610000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calumenin (SINGLE PROTEIN), Homo sapiens
UniProt: O43852
Assay: Binding affinity to human CALU incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3405.88 nM (pChEMBL 5.46999979019165)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calumenin (SINGLE PROTEIN), Homo sapiens
UniProt: O43852
Assay: Binding affinity to human CALU incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 3405.88 nM (pChEMBL 5.46999979019165)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Binding affinity to human CAMK2B incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 0.882 nM (pChEMBL 9.050000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Binding affinity to human CAMK2B incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 5.896 nM (pChEMBL 8.229999542236328)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding affinity to human CAMK2D incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 7.861 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding affinity to human CAMK2D incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 38.55 nM (pChEMBL 7.409999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Binding affinity to human CAMK2G incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Binding affinity to human CAMK2G incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 51.67 nM (pChEMBL 7.289999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Binding affinity to human CAMK4 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 2776.77 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Binding affinity to human CAMK4 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 2776.77 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cullin-associated NEDD8-dissociated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VP6
Assay: Binding affinity to human CAND1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1737.32 nM (pChEMBL 5.760000228881836)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cullin-associated NEDD8-dissociated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VP6
Assay: Binding affinity to human CAND1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1737.32 nM (pChEMBL 5.760000228881836)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calnexin (SINGLE PROTEIN), Homo sapiens
UniProt: P27824
Assay: Binding affinity to human CANX incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 9625.13 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calnexin (SINGLE PROTEIN), Homo sapiens
UniProt: P27824
Assay: Binding affinity to human CANX incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 9625.13 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Adenylyl cyclase-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01518
Assay: Binding affinity to human CAP1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 62001.67 nM (pChEMBL 4.210000038146973)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Adenylyl cyclase-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01518
Assay: Binding affinity to human CAP1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 62001.67 nM (pChEMBL 4.210000038146973)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Macrophage-capping protein (SINGLE PROTEIN), Homo sapiens
UniProt: P40121
Assay: Binding affinity to human CAPG incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 14603.77 nM (pChEMBL 4.840000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Macrophage-capping protein (SINGLE PROTEIN), Homo sapiens
UniProt: P40121
Assay: Binding affinity to human CAPG incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 14603.77 nM (pChEMBL 4.840000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Binding affinity to human CAPN1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 160.95 nM (pChEMBL 6.789999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Binding affinity to human CAPN1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 160.95 nM (pChEMBL 6.789999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Binding affinity to human CAPN2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 76.84 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Binding affinity to human CAPN2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 76.84 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04632
Assay: Binding affinity to human CAPNS1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 11336.39 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04632
Assay: Binding affinity to human CAPNS1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 12010.32 nM (pChEMBL 4.920000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Caprin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14444
Assay: Binding affinity to human CAPRIN1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 497.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Caprin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14444
Assay: Binding affinity to human CAPRIN1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 497.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: F-actin-capping protein subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52907
Assay: Binding affinity to human CAPZA1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1457.07 nM (pChEMBL 5.840000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: F-actin-capping protein subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52907
Assay: Binding affinity to human CAPZA1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1487.27 nM (pChEMBL 5.829999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: F-actin-capping protein subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47755
Assay: Binding affinity to human CAPZA2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 2384.1 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: F-actin-capping protein subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47755
Assay: Binding affinity to human CAPZA2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 2531.33 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: F-actin-capping protein subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P47756
Assay: Binding affinity to human CAPZB incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 393.36 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: F-actin-capping protein subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P47756
Assay: Binding affinity to human CAPZB incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 393.36 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium-regulated heat-stable protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2V2
Assay: Binding affinity to human CARHSP1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3011.02 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Calcium-regulated heat-stable protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2V2
Assay: Binding affinity to human CARHSP1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 3011.02 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to human CARM1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 108.42 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to human CARM1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 112.54 nM (pChEMBL 6.949999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cysteine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49589
Assay: Binding affinity to human CARS incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 16415.42 nM (pChEMBL 4.789999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cysteine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49589
Assay: Binding affinity to human CARS incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 16415.42 nM (pChEMBL 4.789999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Catalase (SINGLE PROTEIN), Homo sapiens
UniProt: P04040
Assay: Binding affinity to human CAT incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 57.05 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Catalase (SINGLE PROTEIN), Homo sapiens
UniProt: P04040
Assay: Binding affinity to human CAT incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 57.05 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human CBR1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 146.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human CBR1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 146.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75828
Assay: Binding affinity to human CBR3 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 9520.68 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75828
Assay: Binding affinity to human CBR3 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 9520.68 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Binding affinity to human CBS incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 4841.31 nM (pChEMBL 5.320000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Binding affinity to human CBS incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 4841.31 nM (pChEMBL 5.320000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Chromobox protein homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13185
Assay: Binding affinity to human CBX3 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 142.79 nM (pChEMBL 6.840000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Chromobox protein homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13185
Assay: Binding affinity to human CBX3 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 143.89 nM (pChEMBL 6.840000152587891)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cell cycle and apoptosis regulator protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N163
Assay: Binding affinity to human CCAR2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 14.26 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cell cycle and apoptosis regulator protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N163
Assay: Binding affinity to human CCAR2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 14.26 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Kynurenine--oxoglutarate transaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6YP21
Assay: Binding affinity to human CCBL2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 15.12 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Kynurenine--oxoglutarate transaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6YP21
Assay: Binding affinity to human CCBL2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 16.09 nM (pChEMBL 7.789999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: O60826
Assay: Binding affinity to human CCDC22 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 330.91 nM (pChEMBL 6.480000019073486)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: O60826
Assay: Binding affinity to human CCDC22 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 598.15 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: PAT complex subunit CCDC47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96A33
Assay: Binding affinity to human CCDC47 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 40645.6 nM (pChEMBL 4.389999866485596)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: PAT complex subunit CCDC47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96A33
Assay: Binding affinity to human CCDC47 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 40645.6 nM (pChEMBL 4.389999866485596)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Telomere repeats-binding bouquet formation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA31
Assay: Binding affinity to human CCDC79 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 124765.6 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to human CCNA2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 505.12 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Binding affinity to human CCNA2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 586.02 nM (pChEMBL 6.230000019073486)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: Binding affinity to human CCNB1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 4296.74 nM (pChEMBL 5.369999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: Binding affinity to human CCNB1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 5607.55 nM (pChEMBL 5.25)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95067
Assay: Binding affinity to human CCNB2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 9439.79 nM (pChEMBL 5.03000020980835)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95067
Assay: Binding affinity to human CCNB2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 13461.01 nM (pChEMBL 4.869999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: G1/S-specific cyclin-E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24864
Assay: Binding affinity to human CCNE1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 14.99 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: G1/S-specific cyclin-E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24864
Assay: Binding affinity to human CCNE1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 20.57 nM (pChEMBL 7.690000057220459)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-H (SINGLE PROTEIN), Homo sapiens
UniProt: P51946
Assay: Binding affinity to human CCNH incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 10010.88 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-H (SINGLE PROTEIN), Homo sapiens
UniProt: P51946
Assay: Binding affinity to human CCNH incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 13204.74 nM (pChEMBL 4.880000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-K (SINGLE PROTEIN), Homo sapiens
UniProt: O75909
Assay: Binding affinity to human CCNK incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1425.57 nM (pChEMBL 5.849999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-K (SINGLE PROTEIN), Homo sapiens
UniProt: O75909
Assay: Binding affinity to human CCNK incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1425.57 nM (pChEMBL 5.849999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: Binding affinity to human CCNT1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 49.36 nM (pChEMBL 7.309999942779541)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: Binding affinity to human CCNT1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Cyclin-T2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60583
Assay: Binding affinity to human CCNT2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 55.59 nM (pChEMBL 7.25)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc3cc(Oc4ccc(Cl)c(Cl)c4)ccc3n2C)cc1
InChIKey: ZTVDUWIAZWYTCP-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 547.42, ALogP 5.57, HBA 7, HBD 1, PSA 103.7, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(CN4CCOCC4)c(F)c3)c2)cc1
InChIKey: DJRCBYBPZVBXTG-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 488.56, ALogP 4.66, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(CCc1ccccc1)/C(=C/C(C)=O)S2
InChIKey: WKDAUMAPOWQTIW-BWAHOGKJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.62, ALogP 6.33, HBA 5, HBD 1, PSA 58.64, QED 0.32
Compound (SMILES): COC(=O)c1ccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)cc1
InChIKey: QMDVNSQHLCEXFU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.49, ALogP 3.57, HBA 8, HBD 1, PSA 123.89, QED 0.46
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CC[N+](CCCc3ccccc3)(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2)o1.[I-]
InChIKey: DORTYBFHUKGVCO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 746.71, ALogP 8.93, HBA 3, HBD 1, PSA 65.79, QED 0.12