lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UXKXLWHPLWJRQG-BXKYSGGJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[LTT]-SS28 from human SST3 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1979.32
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BREFCUWAHKPTKC-WQUXFBBMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1916.17
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DAHWOTXFLJRLJP-AVLPXKROSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[LTT]-SS28 from human SST4 receptor expressed in Chinese hamster CCL-39 cells after 2 hrs by autoradiographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1900.17
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SXNLMYUYELPYJK-MDDAJISYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 2052.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BAKKGNVIBVRHQE-UOAPYMMUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1755.01
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OSIAEQMANOYRHC-NPMQVKKYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1854.15
Compound (SMILES): C[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DNESPLSADCEOBA-ZGBYHZLFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT]-SS28 from human SST1 receptor expressed in CHO cells after 2 hrs by autoradiographic analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2024.31
Compound (SMILES): CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: YDQIBRUWWSGZRH-ISBFUBLLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human full-length PXR transfected in human HepG2 cells co-transfected with pSG5-RXR assessed as induction of transactivation by dual-luciferase reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3CC[C@H]([C@H](C)CCC=C(C)C)[C@@]3(C)CC[C@@H]12
InChIKey: XIDYYUJBKKSTQB-HXJVOWSFSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human full-length PXR transfected in human HepG2 cells co-transfected with pSG5-RXR assessed as induction of transactivation by dual-luciferase reporter gene assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.66, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3cccnc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: GLCBTTCWFDKFDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 423.52, ALogP 5.43, HBA 5, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: OEIOKCICXJJBHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.56, ALogP 5.82, HBA 6, HBD 0, PSA 68.73, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: ATKVVQSYUASWHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 366.85, ALogP 5.09, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccc(OC)cc1)CCC3
InChIKey: QRHCYMJDPGJISK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 487, ALogP 6.69, HBA 5, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: JZHJADLDLNMVKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 455.99, ALogP 6.26, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: OEOVOFDXVTWLSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analysis
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 442.01, ALogP 6.62, HBA 3, HBD 1, PSA 28.16, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[K+]
InChIKey: MLICVSDCCDDWMD-KVVVOXFISA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 10 uM in DMPC liposomes by surface plasmon resonance analysis
Measurement: Kd = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.56
Compound (SMILES): CCCCCCCCCCC/C=C\CCCCC(=O)[O-].[K+]
InChIKey: CAIAQDIOUWAZIY-USGGBSEESA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 10 uM in DMPC liposomes by surface plasmon resonance analysis
Measurement: Kd = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)[O-].[K+]
InChIKey: MLICVSDCCDDWMD-RRABGKBLSA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 10 uM in DMPC liposomes by surface plasmon resonance analysis
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 320.56
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3cccnc3)c3c(c2c1)NCCC3
InChIKey: CAYLLNNRKRSNSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 333.39, ALogP 3.83, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: KBNHGKIAHMMUCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analysis
Measurement: Kd = 1760 nM (pChEMBL 5.75)
Descriptors: MW 365.86, ALogP 4.66, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3
InChIKey: SHQNSNOQZLYJOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analysis
Measurement: Kd = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.88, ALogP 5.02, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CCNCc1ccc2nc(-c3cccnc3)c3c(c2c1)NCCC3
InChIKey: HQGPIDRUKNOSLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 318.42, ALogP 3.76, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3
InChIKey: UBCXCPFVKYUOKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.96, ALogP 6.21, HBA 4, HBD 0, PSA 59.5, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3cccnc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3
InChIKey: ULQHQGIQRTXVRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.5, ALogP 4.95, HBA 5, HBD 0, PSA 72.39, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3
InChIKey: BUADFWCFPTYCHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 494.55, ALogP 5.34, HBA 6, HBD 0, PSA 85.8, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: KNHYHZFNDHJMIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.97, ALogP 6.68, HBA 4, HBD 0, PSA 42.43, QED 0.31
Compound (SMILES): c1ccc([Se][Se]c2ccccc2)cc1
InChIKey: YWWZCHLUQSHMCL-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 312.13
Compound (SMILES): Cc1cc(CNC(=O)c2nn(C)c3nc(OCc4ccccn4)ccc23)on1
InChIKey: FAFUGSGKZKRDLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.39, ALogP 2.17, HBA 8, HBD 1, PSA 107.96, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: FTDUCDNGVCWREJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.39, ALogP 1.82, HBA 7, HBD 0, PSA 86.03, QED 0.68
Compound (SMILES): Cn1nc(-c2ccccc2)c2ccc(OCc3ccccn3)nc21
InChIKey: HDQXOJTXTIYMPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 316.36, ALogP 3.61, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): Cn1nc(-c2ccccn2)c2ccc(OCc3ccccn3)nc21
InChIKey: PFUZMPXTFKEIQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 317.35, ALogP 3, HBA 6, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): Cn1nc(-c2cccnc2)c2ccc(OCc3ccccn3)nc21
InChIKey: UDNFRXCDPYGWRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 317.35, ALogP 3, HBA 6, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc21
InChIKey: PKHUDNJMPFOIEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 318.34, ALogP 2.4, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cc1cccnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: SZAGWSQZJBUCOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.37, ALogP 2.71, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: RDLSKDOSNKLEAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.37, ALogP 2.71, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc21
InChIKey: UHUFBNVEMLJTKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 386.34, ALogP 3.42, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): Cn1nc(-c2ncccc2OC(F)F)c2ncc(OCc3ccccn3)nc21
InChIKey: ALTIRUHSTCYURC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 384.35, ALogP 3, HBA 8, HBD 0, PSA 87.84, QED 0.5
Compound (SMILES): Cc1c(Cl)cncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: JWJMJKSGYPCRTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 366.81, ALogP 3.36, HBA 7, HBD 0, PSA 78.61, QED 0.55
Compound (SMILES): Cc1ccnnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12
InChIKey: YGLRTXXKBNPOLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.36, ALogP 2.1, HBA 8, HBD 0, PSA 91.5, QED 0.56
Compound (SMILES): Cc1c(-c2nn(C)c3nc(OCc4ccccn4)cnc23)cnn1C
InChIKey: MXYXLYAPGNYCAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 335.37, ALogP 2.05, HBA 8, HBD 0, PSA 83.54, QED 0.57
Compound (SMILES): CCn1nc(-c2cnccc2C)c2ncc(OCc3ccccn3)nc21
InChIKey: WHDRJAWACNRMAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 346.39, ALogP 3.19, HBA 7, HBD 0, PSA 78.61, QED 0.55
Compound (SMILES): Cc1ccncc1-c1nn(C2CC2)c2nc(OCc3ccccn3)cnc12
InChIKey: ASEXGBOOLPFOOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.41, ALogP 3.51, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: XAOXZAQUVZOTHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.43, ALogP 2.78, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CCNC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: BRJGPYREHPMBAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 2, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12
InChIKey: NNMJXPKTSRZATE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.43, ALogP 2.73, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
InChIKey: PYGURBRUNSVSMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 339.4, ALogP 2.42, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12
InChIKey: CFGXSLFUPKEOSD-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.41, ALogP 2.57, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): Cn1nc(C(=O)N2CCOCC2)c2ccc(OCc3ccccn3)nc21
InChIKey: YAOOWQWIHCHMIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux after 16 to 24 hrs by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.38, ALogP 1.41, HBA 7, HBD 0, PSA 82.37, QED 0.71
Compound (SMILES): O=C1[C@@H]2SS[C@@H](C(=O)N2Cc2ccccc2)N1Cc1ccccc1
InChIKey: FXPKLEMHXHHIDS-ROUUACIJSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Competitive inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 5105.05 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.47, ALogP 3.1, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78S[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)S3
InChIKey: GTWBRYPJUZEXNW-PNVYSBBASA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged recombinant human Histone-lysine N-methyltransferase G9a using S-(5'-adenosyl)-L-methionine chloride as substrate after 30 mins
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 632.72, ALogP 0.04, HBA 10, HBD 4, PSA 145.76, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1
InChIKey: PXDXGCHQPAYYEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.38, ALogP 3.21, HBA 6, HBD 1, PSA 98.83, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: FRRKZFCMZMHXEM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)nc1-c1ccc(C(F)(F)F)nc1
InChIKey: OIZOYBBNHJPCGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.4, ALogP 3.28, HBA 6, HBD 1, PSA 94.23, QED 0.69
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: JTVQYNCQTWIEOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 428.41, ALogP 3.88, HBA 5, HBD 1, PSA 81.34, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1
InChIKey: MOVWXDGLBZSEPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.41, ALogP 3.6, HBA 6, HBD 1, PSA 98.83, QED 0.71
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1
InChIKey: HARBDNRHGGVYDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 409.39, ALogP 2.71, HBA 6, HBD 2, PSA 110.86, QED 0.69
Compound (SMILES): Nc1ncc(-c2ccncc2)nc1-c1ccc(C(F)(F)F)nc1
InChIKey: OWEFYCAERVULQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 317.27, ALogP 3.2, HBA 5, HBD 1, PSA 77.58, QED 0.79
Compound (SMILES): C=Cc1cc([C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1
InChIKey: JRYMIUUGCMGFQZ-QPPIDDCLSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1a full length NS3/2K-NS4A protease R155K mutant using Ac-DED(Edans)EEAbupsi[COO]ASK(Dabcyl)-NH2 as substrate incubated for 10 mins prior to substrate addition by FRET analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 916.98, ALogP 8.46, HBA 11, HBD 4, PSA 204.01, QED 0.08
Compound (SMILES): N=C(Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIKey: QJSHZJYEBIUVCD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.47, ALogP 4.66, HBA 3, HBD 3, PSA 47.91, QED 0.33
Compound (SMILES): CCN(CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1
InChIKey: DFFRHUPAEPPGQC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.52, ALogP 5.39, HBA 3, HBD 2, PSA 39.12, QED 0.41
Compound (SMILES): N=C(Nc1cccc(-c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: ACHJMDNIBGAZJH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 402.55, ALogP 6.35, HBA 4, HBD 4, PSA 71.76, QED 0.23
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)n3)CC2)c1
InChIKey: RXEJRZPYZFSVNA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.35, ALogP 3.92, HBA 4, HBD 1, PSA 44.29, QED 0.61
Compound (SMILES): Cc1ccnc(NC(=S)NCCN(C)c2cccc(C(F)(F)F)c2)c1
InChIKey: BXXIMQQUNFMREZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.43, ALogP 3.83, HBA 3, HBD 2, PSA 40.19, QED 0.79
Compound (SMILES): Cc1ccnc(NC(=S)NCCNc2cccc(C(F)(F)F)c2)c1
InChIKey: XNCZEQPVYUMFDS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 354.4, ALogP 3.81, HBA 3, HBD 3, PSA 48.98, QED 0.56
Compound (SMILES): Cc1ccnc(NC(=S)NC2CN(c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: ASDCHMDZDDMWRX-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.41, ALogP 3.58, HBA 3, HBD 2, PSA 40.19, QED 0.81
Compound (SMILES): Cc1ccnc(C(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: UTBGCRCZWBAZKQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.42, ALogP 3.91, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C#N)cc(C#N)c3)CC2)c1
InChIKey: CYHFZMYYBHBXOM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.49, ALogP 2.96, HBA 5, HBD 1, PSA 78.98, QED 0.81
Compound (SMILES): Cc1cc(C)cc(N2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)c1
InChIKey: UTTREKKUCNNITQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.52, ALogP 3.83, HBA 3, HBD 1, PSA 31.4, QED 0.83
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: FUNLGWOKWODFMU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.53, ALogP 4.37, HBA 3, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIKey: HROFBTBJUMFHQE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.47, ALogP 3.09, HBA 6, HBD 1, PSA 57.18, QED 0.77
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: FHKNYRDPAVRBFO-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measured at 20 mins by resazurin based diaphorase coupled assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 379.45, ALogP 4.53, HBA 2, HBD 1, PSA 18.51, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccncc3)CC2)c1
InChIKey: AZITUYMXYOKNPR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.41, ALogP 3.62, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): Cc1ccnc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: DZNAZGUERSOXSK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.37, ALogP 3.76, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): Cc1cc(C)nc(NC(=C(C#N)C#N)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: OIZUAPBCMZLULV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.45, ALogP 4.21, HBA 6, HBD 1, PSA 78.98, QED 0.74
Compound (SMILES): Cc1cc(C)nc(Nc2nnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)c1
InChIKey: PCRWZKVXGLNOFV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.49, ALogP 4.64, HBA 7, HBD 1, PSA 57.18, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SWZUPEQPZWJDHL-DKDARUJGSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1010.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SWZUPEQPZWJDHL-ALERXTORSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1010.19