lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length recombinant human His-tagged AURKB expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QNIDBHORVMQSDP-UFUSHNEESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated beta-factor 11 (unknown origin) using Bz-FVRpNA as substrate after 30 mins relative to untreated control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1618.91
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: HQPYHGXLGJSYMM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Diamine Oxidase (DAO) Selectivity Assay: ReagentsPromega ROS-Glo H2O2 Assay Kit, 50 ml. Cat No. G8821Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.Positive Control (Aminoguanidine):1 mM stock diluted to 1 to 0.0001 and 0.00003 mM in drug plate, resulting in a concentration of 3 to 0.001 and 0.0003 uM in the assay.DAO:DAO batch is obtained from Sigma Enzyme is reconstituted in sodium phosphate buffer at 10 mg/mLAssay Plates: 96 well white polystyrene, flat bottom plates: Fisher, Cat No. DPS-134-050AProcedure:1. Dilute 400 ul DAO enzyme in 4 mL Assay Buffer (enough for one plate). Add 40 ul DAO enzyme to all wells (excluding G+H 12, assay buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of Aminoguanidine down column 11 and to E+F 125. Add 0.5 μl DMSO (100% activity control) to C+D 126. Cover plate and incubate for 20 minutes at room temp on a plate shaker7. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final ConcnAssay Buffer 2 ml 3 ml —8.5M Cadaverine 23 μl 34.5 μl 97.8 mMH2O2 Substrate (1:80) 25 μl 37.5 μl 125 μM8. Add 10 μl Start Mix to all wells9. Incubate for 60 min at room temp on a plate shaker10. Prepare Detection Reagent: Volume Reagent 1 × plate 2 × plate Luciferin 5 ml 10 ml D-cysteine (1:100) 50 μl 100 μl Signal Enhancer (1:100) 50 μl 100 μl11. Add 50 μl Detection Regent to each well EXCEPT No Luciferin controls (A+B 12, add 50 μl assay buffer)12. Incubate for 20 min at room temp on a plate shaker, protected from light13. Measure luminescence using a plate reader (integration 500 ms)Values for the blank (no DAO controls) are subtracted from all samples. DMSO controls are set as 100% activity and samples are calculated as a % of the DMSO control. Data is plotted using Graphpad Prism software, and a non-linear regression line is calculated using a variable slope sigmoidal dose response equation.:Y=Bottom+(Top-Bottom)/(1+10{circumflex over ( )}((LogIC50−X)*HillSlope)).Where X is the logarithm of concentration and Y is the response. The IC50 is the concentration of the drug that produces a percentage control fluorescence value midway between the saturation and zero effect plateaus. Two independent assays are usually performed, and the mean IC50 is reported.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-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 observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QNIDBHORVMQSDP-UFUSHNEESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma KLK (unknown origin) using Ac-NLTR-pNA as substrate after 30 mins relative to untreated control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1618.91
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length recombinant human GST-tagged BRAF expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length recombinant human GST-tagged BRAF expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QNIDBHORVMQSDP-UFUSHNEESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-MCA as substrate after 30 mins relative to untreated control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1618.91
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length recombinant human His-tagged BTK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length recombinant human His-tagged BTK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of full-length recombinant human GST-tagged CAMK4 expressed in Escherichia coli by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of full-length recombinant human GST-tagged CAMK4 expressed in Escherichia coli by Z'-LYTE assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of recombinant human His-tagged CDC42BPA catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of recombinant human His-tagged CDC42BPA catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length recombinant human His-tagged CDK2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-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 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length recombinant human His-tagged CDK2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full-length recombinant human GST and His-tagged CDK5/P25 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-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 nM (pChEMBL 9)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full-length recombinant human GST and His-tagged CDK5/P25 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of full-length recombinant human His-tagged CDK7 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of full-length recombinant human His-tagged CDK7 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length recombinant human His-tagged CDK9/cyclin T1 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length recombinant human His-tagged CDK9/cyclin T1 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length recombinant human His-tagged CHEK1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full-length recombinant human His-tagged CHEK1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of full-length recombinant human His-tagged CHEK2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of full-length recombinant human His-tagged CHEK2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human GST-tagged CLK2 catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human GST-tagged CLK2 catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged cytoplasmic CSF1R expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged cytoplasmic CSF1R expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of recombinant human GST-tagged cytoplasmic CSNK1A1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of recombinant human GST-tagged cytoplasmic CSNK1A1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full-length recombinant human His-tagged CSNK2A1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full-length recombinant human His-tagged CSNK2A1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of recombinant human GST-tagged DAPK1 catalytic domain expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of recombinant human GST-tagged DAPK1 catalytic domain expressed in baculovirus expression system by Adapta assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged DYRK1A expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged DYRK1A expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human His-tagged EGFR expressed in mammalian expression system by Z'-LYTE assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human His-tagged EGFR expressed in mammalian expression system by Z'-LYTE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of recombinant human His-tagged cytoplasmic EPHA3 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of recombinant human His-tagged cytoplasmic EPHA3 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Inhibition of recombinant human GST-tagged cytoplasmic EPHA8 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Inhibition of recombinant human GST-tagged cytoplasmic EPHA8 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of recombinant human GST-tagged cytoplasmic EPHB2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of recombinant human GST-tagged cytoplasmic EPHB2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged cytoplasmic ERBB2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged cytoplasmic ERBB2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged cytoplasmic FGFR2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged cytoplasmic FGFR2 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human His-tagged cytoplasmic FLT3 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human His-tagged cytoplasmic FLT3 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: G protein-coupled receptor kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32298
Assay: Inhibition of full-length recombinant human GST-tagged GRK4 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32298
Assay: Inhibition of full-length recombinant human GST-tagged GRK4 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of full-length recombinant human GST-tagged GRK6 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of full-length recombinant human GST-tagged GRK6 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full-length human GST-tagged GSK3A expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full-length human GST-tagged GSK3A expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of full-length human N-terminal GST-tagged HCK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of full-length human N-terminal GST-tagged HCK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human C-terminal His-tagged cytoplasmic IGF1R (960 to 1397 residues) expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human C-terminal His-tagged cytoplasmic IGF1R (960 to 1397 residues) expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of full-length recombinant human GST-tagged IKK-beta expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of full-length recombinant human GST-tagged IKK-beta expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of full-length recombinant human GST-tagged IKK-epsilon expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of full-length recombinant human GST-tagged IKK-epsilon expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant human GST-tagged cytoplasmic INSR (1011 to 1382 residues) expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant human GST-tagged cytoplasmic INSR (1011 to 1382 residues) expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant human GST-tagged IRAK1 (194 to 712 residues) catalytic domain expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant human GST-tagged IRAK1 (194 to 712 residues) catalytic domain expressed in baculovirus expression system by Adapta assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of full-length recombinant human His-tagged IRAK4 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of full-length recombinant human His-tagged IRAK4 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length recombinant human GST-tagged ITK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length recombinant human GST-tagged ITK expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK1 (866 to 1154 residues) catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK1 (866 to 1154 residues) catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK2 (809 to 1153 residues) expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK2 (809 to 1153 residues) expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53