lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Partial agonist activity at 5-HT1B receptor (unknown origin) by Tango assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions: 50 mM Tris pH 7.5, 100 mM NaCl, 20 mM MgCl2, 0.05% BSA, 0.01% Brij, 1 μM NADPH, and 250 μM α-KG. The IDH1 R132H enzyme was used in a final concentration of 1.5 nM. Test compounds were used in a concentration range between 0.002 and 10 μM. The final DMSO concentration was 2.4%.The reaction was incubated for 30 minutes, then 40 μL of detection mix (0.75 μg/ml Luciferase, 0.02 U/ml Oxidoreductase, 4 μg/mL FMN, 2 μL/ml decanal/ethanol, 50 mM Tris pH 7.5, 0.5% Glycerin, 0.01% Tween-20, 0.05% BSA) was added. Luminescence was measured on a luminescent reader (10 seconds measuring time, 1 second integration period, 30% sensitivity). The decrease in luminescence is proportional to mIDH1 activity.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate by by luminescence based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2C1c1ccsc1
InChIKey: YYRKDMFHIYBWBF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 117.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 393.39, ALogP 4.49, HBA 6, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)c(OC)c1
InChIKey: GIQJYKIVNCJJPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.5, ALogP 3.74, HBA 8, HBD 1, PSA 99.28, QED 0.45
Compound (SMILES): O=C(NCc1ccccn1)c1nc(CCN2CCc3nc4ccccc4n3C2)sc1Cl
InChIKey: ONVMPHKXAWVFLJ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.97, ALogP 3.53, HBA 7, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): COc1cc(C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)C(COCCN(C)C)C4)cc3n2)cc1Cl
InChIKey: WDGCKMALRILPRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 562.14, ALogP 3.53, HBA 8, HBD 0, PSA 79.62, QED 0.35
Compound (SMILES): CCN(CC)CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: VQIIDCSRXUTGCN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.68, ALogP 4.17, HBA 4, HBD 2, PSA 99.5, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nnc(-c3ccccc3)[nH]2)c1O
InChIKey: RPIZWOPUYCDULD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) stably expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in IL-8-induced intracellular calcium change incubated for 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 392.87, ALogP 3.76, HBA 6, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FURSIMGFFNOQDI-FKLWAPMXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1044.23
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(C(F)(F)F)cc1
InChIKey: DUBANURTRNKXCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.41, ALogP 5.4, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=c1c2cccc3cccc(c32)c2nc3ccc(Cl)cc3n12
InChIKey: ZJESJVGSDQOZAT-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Displacement of [3H] 3-MC from AhR (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 304.74, ALogP 4.25, HBA 3, HBD 0, PSA 34.37, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VUZIKMDBCRTJST-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 610.65, ALogP 3.46, HBA 11, HBD 1, PSA 128.77, QED 0.25
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)Nc1ccc(F)cc1
InChIKey: LGOZWLLEFUBGPX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.22, ALogP 2.05, HBA 4, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIKey: VDPPIYYYJPMZRS-VNZCPCPBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1681.92
Compound (SMILES): Cc1c(-c2ccc(/C=C3/SC(=N)NC3=O)o2)ccc([N+](=O)[O-])c1C
InChIKey: VMHDKSJEGBWITL-VGOFMYFVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.36, ALogP 3.61, HBA 6, HBD 2, PSA 109.23, QED 0.5
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O
InChIKey: IPUGCJLTEYLCFC-QMMMGPOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.23, ALogP 1.76, HBA 5, HBD 2, PSA 103.54, QED 0.8
Compound (SMILES): Oc1ccc(C2=CCCC[C@]23C=Cc2c(cnn2-c2ccc(F)cc2)C3)cc1
InChIKey: FFKAKVHDQLARRR-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.44, ALogP 5.54, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChIKey: JOZBIBZIRIKWFL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) by NADPH depletion assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.95, ALogP 6.14, HBA 3, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): Fc1ccc(C(CN2CCN(c3ccccn3)CC2)NCc2ccccn2)cc1
InChIKey: FYYIMHNYUIWLQT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.49, ALogP 3.27, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: JAKWNDCWFUEYHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 508.46, ALogP 4.49, HBA 4, HBD 2, PSA 50.85, QED 0.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IQMPEKUVHBNZMO-YRCZKMHPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 796.93, ALogP 0.87, HBA 8, HBD 11, PSA 277.21, QED 0.03
Compound (SMILES): CC1CCCc2c(-c3cccnc3)nc(N)nc21
InChIKey: RFSYUGSMHROAIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 240.31, ALogP 2.56, HBA 4, HBD 1, PSA 64.69, QED 0.83
Compound (SMILES): COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4ccc(Cl)cc4)ccc32)c1
InChIKey: ASDBAVZYYIJBNG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 3555 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.98, ALogP 6.78, HBA 3, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: YDDOYBQXDNYEMX-NLHCXKRESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1989.23
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(Oc4ccccc4)c3)c2c1
InChIKey: VIVGGYKQJUVUAO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.4, ALogP 3.84, HBA 6, HBD 1, PSA 100.77, QED 0.46
Compound (SMILES): CC1(O)CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1
InChIKey: WWZRVYWFRGUWPH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.91, ALogP 3.8, HBA 4, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(=O)O)cc3)n2C)c(F)c1F
InChIKey: LYLMQABHENFUQX-QLCIJSRNSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.46, ALogP 2.42, HBA 5, HBD 3, PSA 114.62, QED 0.48
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2nc3ccccc3s2)c2ccc(Cl)cc12
InChIKey: HYUVCJOVTHAHSQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.91, ALogP 4.72, HBA 6, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: CISUNEDRLUOYCJ-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 424.39, ALogP 6.72, HBA 3, HBD 1, PSA 59.04, QED 0.46
Compound (SMILES): Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(OC(F)(F)F)cc3)sc2n1
InChIKey: MQEDJRTZGDOMKK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.42, ALogP 5.05, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccccc1
InChIKey: KGDQECZKWWPUTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of equine serum BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)ccc1S(=O)(=O)N(C)C1CC1
InChIKey: RVXQLGUVBWJBDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 3.38, HBA 5, HBD 2, PSA 105.39, QED 0.6
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)c(OC)c1
InChIKey: XLNILNKCBURGMC-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 796.83, ALogP 4.03, HBA 12, HBD 5, PSA 249.34, QED 0.04
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)NC3CC3)cc2)cnn1-c1ccccc1
InChIKey: FOPATQVKLFOSJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.43, ALogP 2.28, HBA 5, HBD 3, PSA 102.04, QED 0.61
Compound (SMILES): O=C(NCc1ccccn1)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: CLSBUDSVXZVEID-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.96, ALogP 3.37, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): OCC(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: PRJPNUKRHKIXDU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.79, ALogP 2.49, HBA 5, HBD 2, PSA 70.65, QED 0.77
Compound (SMILES): O=C(O)c1ncsc1NS(=O)(=O)c1cccnc1
InChIKey: OLGRJQGVXXCIMN-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using MEM as substrate by Dixon plot analysis
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 285.31, ALogP 1.04, HBA 6, HBD 2, PSA 109.25, QED 0.87
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2c1cnn2[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: WYRIIMGNBVVZIU-MHZLTWQESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC3CCCCC3)cc(N3CCCCC3)c2)c1
InChIKey: CPENPHULHCEEFK-PQQNNWGCSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 654.9, ALogP 6.22, HBA 6, HBD 4, PSA 102.93, QED 0.16
Compound (SMILES): COc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc([C@@H](C)CN)cc1
InChIKey: FIPQTWQDFHBEHR-HNNXBMFYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 372.47, ALogP 4.73, HBA 3, HBD 2, PSA 68.11, QED 0.51
Compound (SMILES): CCC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: SLGWUPRYZVOQMV-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.54, ALogP 3.84, HBA 7, HBD 5, PSA 133.06, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIKey: FPDGSJOUIPJMFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (805 to 1356 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 45 mins by kinase-Glo luminescent assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.95, ALogP 6.06, HBA 6, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nn1
InChIKey: JSJAVWGBGHXIIZ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.43, ALogP 2.46, HBA 7, HBD 3, PSA 116.26, QED 0.67
Compound (SMILES): COc1ccc(-c2c(Nc3cc(N)ncn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: IFHANHUISJTNNP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 5.15, HBA 8, HBD 3, PSA 123.22, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1
InChIKey: MNAYBFFSFQRSIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 CD2 (unknown origin) expressed in HEK293 cells cotransfected with nano-luciferase incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 316.79, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=c1cc(NC[C@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: SJCCHHKLFODASY-IBGZPJMESA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.5, ALogP 3.08, HBA 7, HBD 2, PSA 81.84, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4Br)c23)C1
InChIKey: XFNDFVLMQVKOEJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 555.4, ALogP 5.36, HBA 6, HBD 1, PSA 75.19, QED 0.37
Compound (SMILES): CC(C)(OCCO)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
InChIKey: ILBZVTXOJSVUIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.37, ALogP 2.97, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: LXWQQYTUFFQCBT-ZMFRSBBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 579.1, ALogP 6.31, HBA 6, HBD 2, PSA 91.86, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: RANXKVQMYZVPHC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using p53 (379 to 382 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 300.75, ALogP 4.06, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCC(N)C6)nc5)CC4)cc3n2)cc1Cl
InChIKey: LDOKTXHHOJTVAO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.05, ALogP 3.33, HBA 10, HBD 1, PSA 97.28, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ABGYSHSNKSXHBE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.41, ALogP 0.12, HBA 8, HBD 1, PSA 125.67, QED 0.59
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1nccc(C(F)(F)F)n1
InChIKey: VDHPHCRRVHLPGH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 69870 nM (pChEMBL 4.159999847412109)
Descriptors: MW 350.34, ALogP 2.88, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)CCSC(N)=N1
InChIKey: DIQQTCZQBJWAIV-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.43, ALogP 3.48, HBA 7, HBD 2, PSA 102.49, QED 0.69
Compound (SMILES): NC(=O)c1ccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)cc1
InChIKey: DNBZUYUEKSXSFF-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.81, ALogP 1.36, HBA 4, HBD 3, PSA 112.73, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: QTTIGZNFGMIBGY-YZNAERDMSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 781.86, ALogP 2.02, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIKey: VGRZWNIYFBEOJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.33, ALogP 2.29, HBA 8, HBD 0, PSA 125.31, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1cccc(F)c1)CS(=O)(=O)O2
InChIKey: VQKGCFOMIAUJJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.39, ALogP 3.17, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(C#N)c3)n2)n(C2CCCCC2)n1
InChIKey: MQRZGOHLKSFXAK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 390.45, ALogP 2.86, HBA 8, HBD 1, PSA 114.31, QED 0.72
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)O)cc21
InChIKey: KTPYOTKTDCLZHR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.52, ALogP 3.45, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C(C)(C)C)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: MWKRBTDTUCSFTQ-XCIZVNRNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 893.19, ALogP 10.73, HBA 8, HBD 2, PSA 124.6, QED 0.13