lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-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 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-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 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-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 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-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 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-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 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-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 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-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 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-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 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-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 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCOc1c(OC)cc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: DRSHJEXKZDUEMK-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1
InChIKey: FSJSMAUYGXKRCX-ONEGZZNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in HEK293 cells using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: FSOJIOKMUXQEMI-HNNXBMFYSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon plot analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)OCc3ccccc3)cc2)CC1
InChIKey: IEOQZCMTPHDRLT-SAIGFBBZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of soluble epoxide in rat brain microsomes using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 528.53, ALogP 6.45, HBA 5, HBD 2, PSA 85.89, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
InChIKey: BQDVTMRZPWSYOT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 526.62, ALogP 2.49, HBA 7, HBD 2, PSA 129.14, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1
InChIKey: FSJSMAUYGXKRCX-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: FSOJIOKMUXQEMI-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
InChIKey: BQDVTMRZPWSYOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells assessed as reduction in tail current amplitude by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.62, ALogP 2.49, HBA 7, HBD 2, PSA 129.14, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
InChIKey: BQDVTMRZPWSYOT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: TR-FRET Assay: Activity of the compounds was investigated using TACE (ADAM17) isolated enzyme. The screening of ADAM17 inhibitors was performed with a profluorescent peptidic substrate (Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2) which contains a highly fluorescent 7-methoxycoumarin (Mca) group that is efficiently quenched by resonance energy transfer to the 2,4-dinitrophenyl group (Dpa). Mca fluorescence was quenched by the Dpa group until cleavage by ADAM17 at the Ala-Val bond separates the two moieties.The enzymatic reaction was performed in 384-well microplates with a final volume of 10 uL containing 1% DMSO. Recombinant Human ADAM17 catalytic domain (500 nM) was assayed with 40 uM of substrate and serial dilutions of tested inhibitors (from 10000 nM to 0.04 nM). After two hours of incubation at room temperature, the fluorescence was measured using a microplate reader (320/425 nm).
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 526.62, ALogP 2.49, HBA 7, HBD 2, PSA 129.14, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): c1ccc(C2CCN(Cc3ccc4nccnc4c3)CC2)nc1
InChIKey: GVEVGHXRXAVJFS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 304.4, ALogP 3.4, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): c1ccc(C2CCN(Cc3ccc4nccnc4c3)CC2)nc1
InChIKey: GVEVGHXRXAVJFS-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 304.4, ALogP 3.4, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CCc1c(C)nc(N)nc1N1CCOCC1
InChIKey: VYZIWKYGVDQKSB-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of full length human MTH1 expressed in Escherichia coli Rosetta cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 222.29, ALogP 0.77, HBA 5, HBD 1, PSA 64.27, QED 0.8
Compound (SMILES): CCCn1c(O)c(C(=O)NCCc2ccc(OC)cc2)c(=O)c2ccccc21
InChIKey: VFKBVKCBFWZHCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.44, ALogP 3.1, HBA 5, HBD 2, PSA 80.56, QED 0.66
Compound (SMILES): CCCn1c(O)c(C(=O)NCCc2ccc(OC)cc2)c(=O)c2ccccc21
InChIKey: VFKBVKCBFWZHCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.44, ALogP 3.1, HBA 5, HBD 2, PSA 80.56, QED 0.66
Compound (SMILES): CCCn1c(O)c(C(=O)NCCc2ccc(OC)cc2)c(=O)c2ccccc21
InChIKey: VFKBVKCBFWZHCW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.44, ALogP 3.1, HBA 5, HBD 2, PSA 80.56, QED 0.66
Compound (SMILES): CC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1
InChIKey: WWANQKBTHCMGIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.61, ALogP 2.96, HBA 5, HBD 1, PSA 103.86, QED 0.71
Compound (SMILES): CC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1
InChIKey: WWANQKBTHCMGIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.61, ALogP 2.96, HBA 5, HBD 1, PSA 103.86, QED 0.71
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12908 nM (pChEMBL 4.888999938964844)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): CC(=O)c1c(O)n(Nc2nc(C)cc(C)n2)c(C)cc1=O
InChIKey: BPQXIOGNYWQLCG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 288.31, ALogP 1.35, HBA 7, HBD 2, PSA 97.11, QED 0.83
Compound (SMILES): Oc1ccccc1-c1oncc1-c1ccc2c(c1)OCCO2
InChIKey: JSLRNEKQPKEEQU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Malachite Green ATPase assay: Chemicals are of the highest purity commercially available and all aqueous solutions are made up in AR water. Because of the need to minimise contamination with inorganic phosphate, precautions should be taken with solutions and apparatus used in the assays. Glassware and pH meters are rinsed with double distilled or deionised water before use and, wherever possible, plastic ware should be used.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 3.49, HBA 5, HBD 1, PSA 64.72, QED 0.78
Compound (SMILES): Oc1ccccc1-c1oncc1-c1ccc2c(c1)OCCO2
InChIKey: JSLRNEKQPKEEQU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Malachite Green ATPase Assay: 1. Dilute test compounds to 500 uM in AR water (DMSO concentration will be 2.5%). Transfer 2.5 ul of these compounds directly from the daughter plate to the assay plate, giving a final assay concentration of 100 uM. To obtain 12 point IC50 values, perform serial dilutions 1:2 to produce a range of assay concentrations from 100 uM to 97.6 nM (2.5% DMSO), and transfer 2.5 uM of each concentration into the assay plate. Column 1 in the assay plate contains no compound, as a negative control. An additional row with no compound is also used as a background.2. Prepare ATP by diluting 100 mM stock to 925 uM with assay buffer, and aliquot 5 ul of diluted ATP to each well including controls (final assay concentration 370 uM).3. Add 5 ul of buffer to background row.4. Dilute enzyme preparation to 1.05 uM with assay buffer, and aliquot 5 uM into each compound well and to the negative control column.5. Collect the reagents to the bottom of the well, cover plate with plate seal and incubate overnight at 37deg C.6. First thing in the morning prepare the Malachite Green Reagent. Add 2 parts of Malachite Green Solution, 1 part of Polyvinyl Alcohol Solution, 1 part of Ammonium Molybdate Solution, and 2 parts of AR water. 7. Invert to mix, and leave for approximately 1 hour until the colour turns from brown to golden yellow.8. Add 40 uM of Malachite Green Reagent to each well, allow 5 mins for colour to develop.9. Add 5 ul of Sodium Citrate Reagent to each well (see comment 2)10. Re-cover with plate seal and shake on plate shaker for at least 15 mins.11. Measure Absorbance at 620 nM using a suitable plate reader (e.g. Victor, Perkin Elmer Life Sciences, Milton Keynes, UK). Under these conditions, the control absorbance is 0.9 to 1.4, and the background is 0.2-0.35 giving a signal to noise ratio of 12. The Z factor calculated from data obtained using these conditions is between 0.6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.49, HBA 5, HBD 1, PSA 64.72, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIKey: ADNMWZSVNQEZQN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.43, ALogP 2.09, HBA 7, HBD 2, PSA 110.44, QED 0.78
Compound (SMILES): c1ccc(C[C@@H]2NCCc3c2[nH]c2ccccc32)cc1
InChIKey: LHVNPTMRAQQPID-KRWDZBQOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 262.36, ALogP 3.6, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): O=C(O)Cc1csc(-c2cccc3ccccc23)n1
InChIKey: LVBIDCYDHPYFJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 269.32, ALogP 3.59, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=C(O)Cc1csc(-c2cccc3ccccc23)n1
InChIKey: LVBIDCYDHPYFJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 269.32, ALogP 3.59, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)c3ccncc3Cl)c2c1C
InChIKey: PNMLQAFEYUYEBH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 25257 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.74, ALogP 2.88, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ccc(N3CCNCC3)nn2)nc1
InChIKey: HLHBWHJEWQQFDV-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.34, ALogP 1.33, HBA 6, HBD 2, PSA 65.97, QED 0.88
Compound (SMILES): Nc1nc(N2CCOCC2)ncc1C(=O)Nc1ccccc1
InChIKey: ZTGPPGYAISQMNY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 299.33, ALogP 1.15, HBA 6, HBD 2, PSA 93.37, QED 0.88
Compound (SMILES): O=c1[nH]c2ccc(NCc3cc(Cl)ccc3OCc3ccccc3F)cc2[nH]1
InChIKey: BGPPSUZXWIHQCM-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04303
Assay: Processive DNA synthesis assay: Processive DNA synthesis was assessed by two types of assays: the Rapid Plate Assay and the M13 assay. The Rapid Plate Assay was performed as previously described. Briefly, a 5′-biotinylated 100-nucleotide template that contains adenines only at its 5′ distal end was annealed with a 15-nucleotide primer to its 3′ end and attached to streptavidin-coated 96-plate wells (Roche Applied Science). DNA synthesis was carried out in 50 μL reaction mixture containing 100 mM (NH)2S04, 20 mM Tris-HCl (pH 7.5), 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 μg/ml BSA, 5 μM dATP, 5 μM dCTP, 5 μM dGTP, 1 μM digoxigenin-11-dUTP, and E9/A20/D4 proteins. The TNT reticulocyte lysate or in vitro translated luciferase was used as a negative control. After incubation at 37° C. for 30 min, the plate was washed extensively with phosphate-buffered saline (PBS). The wells were then incubated with anti-digoxigenin-peroxidase antibody (Roche) for 1 h at 37° C., followed by washing with PBS. The substrate 2,2′-azino-bis(3-ethylbenzthiazoline)-sulfonate (Roche) was added, and plates were gently rocked to allow color development. DNA synthesis was quantified by measuring the absorbance of each reaction at 405 nm with a microplate reader (Tecan).
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.84, ALogP 4.84, HBA 3, HBD 3, PSA 69.91, QED 0.44
Compound (SMILES): Cn1nccc1CNCCNc1cccc(Br)c1
InChIKey: BDMFEHDPFNGHCK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.21, ALogP 2.38, HBA 4, HBD 2, PSA 41.88, QED 0.81
Compound (SMILES): Cn1nccc1CNCCNc1cccc(Br)c1
InChIKey: BDMFEHDPFNGHCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.21, ALogP 2.38, HBA 4, HBD 2, PSA 41.88, QED 0.81
Compound (SMILES): Cn1nccc1CNCCNc1cccc(Br)c1
InChIKey: BDMFEHDPFNGHCK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.21, ALogP 2.38, HBA 4, HBD 2, PSA 41.88, QED 0.81
Compound (SMILES): Cn1nccc1CNCCNc1cccc(Br)c1
InChIKey: BDMFEHDPFNGHCK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at DRD4 expressed in human HEK293T cells assessed as cAMP accumulation incubated for 15 mins by split-luciferase-based biosensor analysis
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 309.21, ALogP 2.38, HBA 4, HBD 2, PSA 41.88, QED 0.81
Compound (SMILES): c1ccc(C2CCC(N3CCN(Cc4ccco4)CC3)CC2)cc1
InChIKey: KNTRDZOWIDYRQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of TRPV6 (unknown origin) transfected in HEK293 cells assessed as reduction in TRPV6-induced Cd2+ influx
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.47, ALogP 4.12, HBA 3, HBD 0, PSA 19.62, QED 0.84
Compound (SMILES): O=c1nc(Nc2ccccc2)sn1Cc1ccccc1
InChIKey: BIBUGZHIAMQHBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 283.36, ALogP 3.1, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)n3c4c(cccc4c2=O)CCC3)cc1OC
InChIKey: BQBVMHJTQHXQKG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.43, ALogP 2.6, HBA 6, HBD 2, PSA 89.79, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)n3c4c(cccc4c2=O)CCC3)cc1OC
InChIKey: BQBVMHJTQHXQKG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.43, ALogP 2.6, HBA 6, HBD 2, PSA 89.79, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2c[nH]c3ccccc23)on1
InChIKey: LTJHKDMGKKYAIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 60 mins by TR-FRET analysis
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 228.21, ALogP 2.52, HBA 3, HBD 2, PSA 79.12, QED 0.71
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical assay (AKT1)
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Biochemical assay (AKT2)
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: NanoBRET (AKT3)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001560a AKT1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001560a AKT2
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Affinity Biochemical interaction: (Biochemical assay) EUB0001560a AKT1
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Affinity Biochemical interaction: (Biochemical assay) EUB0001560a AKT2
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58
Compound (SMILES): NC1(c2ccc(-c3nc4c(O)ccnn4c3-c3ccccc3)cc2)CCC1
InChIKey: DSWFCCRSSVVRIR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μl of a solution of adenosine-tri-phosphate (ATP, 16.7 μM=>final conc. in the 5 μl assay volume is 10 μM) and substrate (1.67 μM=>final conc. in the 5 μl assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22° C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical enzyme concentrations were in the range of about 0.05 ng/μl (final conc. in the 5 μl assay volume). The reaction was stopped by the addition of 5 μl of a solution of HTRF detection reagents (200 nM streptavidine-XL665 [Cisbio] and 1.5 nM anti-phosho-Serine antibody [Millipore, cat. #35-001] and 0.75 nM LANCE Eu-W 1024 labeled anti-mouse IgG antibody [Perkin Elmer]) in an aqueous EDTA-solution (100 mM EDTA, 0.1% (w/v) bovine serum albumin in 50 mM HEPES/NaOH pH 7.5). The resulting mixture was incubated 1 h at 22° C. to allow the binding of the biotinylated phosphorylated peptide to the streptavidine-XL665 and the antibodies. Subsequently the amount of phosphorylated substrate was evaluated by measurement of the resonance energy transfer from the anti-mouse-IgG-Eu-Chelate to the streptavidine-XL665. Therefore, the fluorescence emissions at 620 nm and 665 nm after excitation at 350 nm was measured in a HTRF reader, e.g. a Rubystar (BMG Labtechnologies, Offenburg, Germany) or a Viewlux (Perkin-Elmer).
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 356.43, ALogP 4.11, HBA 5, HBD 2, PSA 76.44, QED 0.58