lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha2beta4 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b ABL1
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha4beta4 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 3452.96
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b JAK1@kinase 2
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b JAK1@kinase 2
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b STK6
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b STK6
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant BRD4 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b AURKB
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant BRD4 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b AURKB
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b DCLK1
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b DCLK1
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b MAP3K2
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b MAP3K2
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b MAP3K3
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b MAP3K3
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b PIK3CG
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b PIK3CG
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b PIP5K1C
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b PIP5K1C
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b PIP4K2C
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b RIPK4
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b STK24
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b STK24
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b STK26
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b STK26
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Selectivity interaction (ELISA-based kinase assay (inhibition of MOB1a phosphorylation at 11.2 µM ATP)) EUB0000178b STK3
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b STK3
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Selectivity interaction (ELISA-based kinase assay (inhibition of MOB1a phosphorylation at 11.2 µM ATP)) EUB0000178b STK4
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b STK4
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b TAOK1
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b TAOK1
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b TAOK2
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b TAOK2
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b TAOK3
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b TAOK3
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b TYK2
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b TYK2
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Selectivity interaction (Enzymatic assay) EUB0000178b ULK2
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000178b ULK2
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of Flag-tagged full-length MST2 (unknown origin) transfected in HEK293T cells assessed as MOB1a phosphorylation level incubated for 3 hrs by immunoblot analysis
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of Flag-tagged full-length MST1 (unknown origin) transfected in HEK293T cells assessed as MOB1a phosphorylation level incubated for 3 hrs by immunoblot analysis
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant His-tagged full-length MST1 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 10 uM ATP by immunoblot analysis
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant His-tagged full-length MST1 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 30 uM ATP by immunoblot analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant His-tagged full-length MST1 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 100 uM ATP by immunoblot analysis
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant His-tagged full-length MST1 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 300 uM ATP by immunoblot analysis
Measurement: IC50 = 4036 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 10 uM ATP by immunoblot analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 30 uM ATP by immunoblot analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 100 uM ATP by immunoblot analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant His-tagged full-length MST2 (unknown origin) expressing in Escherichia coli assessed as MOB1a phosphorylation level incubated for 30 min in the presence of 300 uM ATP by immunoblot analysis
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to MST1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to MST2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to MST3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to MST4 (unknown origin) assessed as dissociation constant
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to phosphorylated ABL1 M351T mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to phosphorylated ABL1 Q252H mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to AURKA (unknown origin) assessed as dissociation constant
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to AURKB (unknown origin) assessed as dissociation constant
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Binding affinity to DCAMKL1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2domain-pseudokinase (unknown origin) assessed as dissociation constant
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Binding affinity to MAP3K2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Binding affinity to MAP3K3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PIK3CA H1047L mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to PIK3CG (unknown origin) assessed as dissociation constant
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Binding affinity to PIP5K1C (unknown origin) assessed as dissociation constant
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to PIP5K2C (unknown origin) assessed as dissociation constant
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Binding affinity to RIPK4 (unknown origin) assessed as dissociation constant
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Binding affinity to TAOK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Binding affinity to TAOK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Binding affinity to TAOK3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1domain-catalytic (unknown origin) assessed as dissociation constant
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Binding affinity to ULK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of phosphorylated ABL1 M351T mutant (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of phosphorylated ABL1 Q252H mutant (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of DCAMKL1 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH2domain-pseudokinase (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Inhibition of MAP3K2 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
Assay: Inhibition of MAP3K3 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PIK3CG (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of TAOK1 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67