lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)N(c2ccccc2)C1
InChIKey: IZAZMKRRWGQPGM-APWZRJJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.38, ALogP 3.18, HBA 4, HBD 3, PSA 109.05, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: IUWLAPVMXODHTM-UWLXSEQGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP absent during reaction by FRET assay
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1006.27
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCC2
InChIKey: HDDUENAEAFHQIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.32, ALogP 3.97, HBA 3, HBD 0, PSA 26.93, QED 0.48
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCCC2
InChIKey: MZUPUZSATAUNBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim-3 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 302.38, ALogP 4.75, HBA 3, HBD 0, PSA 26.93, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: INTVRPHGRLWXBI-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 esterase activity isolated from human erythrocytes using 4-nitrophenylacetate as substrate measured over 3 mins by spectrophotometric analysis
Measurement: Ki = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.41, ALogP 2.06, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: WOUCMRFJGOCFJZ-QFIPXVFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 esterase activity isolated from human erythrocytes using 4-nitrophenylacetate as substrate measured over 3 mins by spectrophotometric analysis
Measurement: Ki = 14660 nM (pChEMBL 4.829999923706055)
Descriptors: MW 409.51, ALogP 3.63, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIKey: CXGKQKUIHGHUEP-BFWKSYKFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U373MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.42, ALogP 1.89, HBA 7, HBD 2, PSA 102.29, QED 0.57
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc(Cl)c3)n2)CC1
InChIKey: PATVLDHTCBKUPZ-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]histamine from mouse H4 receptor expressed in HEK293 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 1 hr by liquid scintillation counting assay
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.82, ALogP 2.03, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc[n+](Cc2ccccc2)c1.[Br-]
InChIKey: BQUDOMQSUTVRDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.45, ALogP 3.48, HBA 1, HBD 2, PSA 48.77, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc[n+](Cc2ccccc2F)c1.[Br-]
InChIKey: HIGURFJPAJUABA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.44, ALogP 3.62, HBA 1, HBD 2, PSA 48.77, QED 0.5
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIKey: KPTOPJAMERUQOY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.45, ALogP 3.48, HBA 1, HBD 2, PSA 48.77, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc[n+](Cc2ccccc2F)cc1.[Br-]
InChIKey: GXQPMNOYTBYVEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.44, ALogP 3.62, HBA 1, HBD 2, PSA 48.77, QED 0.5
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc[n+](Cc2cccc(F)c2)cc1.[Br-]
InChIKey: FSPARCWAEZUIRL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.44, ALogP 3.62, HBA 1, HBD 2, PSA 48.77, QED 0.5
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc[n+](Cc2ccc(F)cc2)cc1.[Br-]
InChIKey: NNAJGKMXNHYFRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 374.44, ALogP 3.62, HBA 1, HBD 2, PSA 48.77, QED 0.5
Compound (SMILES): Cc1cccc(C[n+]2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)c1.[Br-]
InChIKey: WTWDJWDQDQCOCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.48, ALogP 3.78, HBA 1, HBD 2, PSA 48.77, QED 0.5
Compound (SMILES): Cc1ccc(C[n+]2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.[Br-]
InChIKey: NCADSSIAFOWQRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.48, ALogP 3.78, HBA 1, HBD 2, PSA 48.77, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc[n+](Cc4ccccc4F)cc3)c2c1.[Br-]
InChIKey: WABFGFAQHJZQHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.47, ALogP 3.62, HBA 2, HBD 2, PSA 58, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-]
InChIKey: UXRWZBJIAFSTBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.47, ALogP 3.62, HBA 2, HBD 2, PSA 58, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc[n+](Cc4ccc(F)cc4)cc3)c2c1.[Br-]
InChIKey: GIOKVUJZZGHRQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.47, ALogP 3.62, HBA 2, HBD 2, PSA 58, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc[n+](Cc4ccc(OC(=O)N(C)C)cc4)cc3)c2c1.[Br-]
InChIKey: AOZLUOZBTFFSGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.55, ALogP 3.55, HBA 4, HBD 2, PSA 87.54, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c2c1.[Br-]
InChIKey: VJEYSOUXKGWUAB-MLBSPLJJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.5, ALogP 4.02, HBA 2, HBD 2, PSA 58, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-]
InChIKey: MNUYIALKACVQRS-HAAWTFQLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.5, ALogP 4.02, HBA 2, HBD 2, PSA 58, QED 0.33
Compound (SMILES): Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: BFUDACNOTBJKRG-HMAPJEAMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 475.59, ALogP 5.99, HBA 5, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(Br)cc4)C3=O)cc2)cc1
InChIKey: KZIGHPDMLXCFDK-BKUYFWCQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.43, ALogP 6.13, HBA 5, HBD 1, PSA 66.84, QED 0.31
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(I)cc4)C3=O)cc2)cc1
InChIKey: HWNSQXHWQPBURT-BKUYFWCQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 573.43, ALogP 5.97, HBA 5, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccco1
InChIKey: XFTREFXQAXHFIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.76, ALogP 3.99, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cccs1
InChIKey: NGNZROYSFUNCAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.83, ALogP 4.45, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccc[nH]1
InChIKey: BTNXCWBPIAGXEU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.78, ALogP 3.72, HBA 3, HBD 2, PSA 82.27, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cnco1
InChIKey: DKFKQAMMMLDNJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.75, ALogP 3.38, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ncco1
InChIKey: RIZCOMVUYITXDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.75, ALogP 3.38, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cocn1
InChIKey: VBNZPGQZUAEEGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.75, ALogP 3.38, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccno1
InChIKey: SWHBBBIQFUCYSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.75, ALogP 3.38, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cscn1
InChIKey: XVIAWIGHZWXABW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.82, ALogP 3.85, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cncs1
InChIKey: LGDMWBIEOXGSFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.82, ALogP 3.85, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cn[nH]c1
InChIKey: FOQOBSPAGHTONT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.76, ALogP 3.12, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cnc[nH]1
InChIKey: YIVMEYZFMUFIQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.76, ALogP 3.12, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cnn[nH]1
InChIKey: AMDFLGLICMQTET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.75, ALogP 2.51, HBA 5, HBD 2, PSA 108.05, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1csnn1
InChIKey: LFBXLHPMJFDGPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 384.8, ALogP 3.24, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)C1CCCO1
InChIKey: KTEGYFAULQWAKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 370.79, ALogP 3.26, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIKey: HQWJYEAGVWIPAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIKey: VRJREUCZKVNRFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 394.81, ALogP 4.55, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIKey: VIJXPVHZPCETRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.87, ALogP 5.28, HBA 4, HBD 1, PSA 79.62, QED 0.58
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccc(Cl)o1
InChIKey: AWFVJEIOLHTEOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 401.2, ALogP 4.64, HBA 4, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccc(Br)o1
InChIKey: LAOSZPPVEIOQBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 445.66, ALogP 4.75, HBA 4, HBD 1, PSA 79.62, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccc(C(F)(F)F)o1
InChIKey: LKSNWTCLZQUHDV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 434.76, ALogP 5, HBA 4, HBD 1, PSA 79.62, QED 0.59
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIKey: SVZDAICDMQHCIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 4.05, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIKey: JMFPGGHGRTUWNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 444.85, ALogP 3.39, HBA 6, HBD 1, PSA 113.76, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccc(-c2ccccc2)o1
InChIKey: RCPJEEYBQUXJHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.86, ALogP 5.65, HBA 4, HBD 1, PSA 79.62, QED 0.41
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: WXMANEMLXIEOCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1occc1-c1ccccc1
InChIKey: GHPUZYKAMFPMRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.86, ALogP 5.65, HBA 4, HBD 1, PSA 79.62, QED 0.41
Compound (SMILES): Cc1cc(C)c(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIKey: GOYQBFPXDHZGGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1cc2ccccc2o1
InChIKey: IGNHQKFEFUUOHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 416.82, ALogP 5.14, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1coc2ccccc12
InChIKey: XGFNUOLODHJIJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor in HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliztion by Fluo-4AM dye based fluorescence analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 416.82, ALogP 5.14, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(Cl)c1
InChIKey: HATXMKFRRQUAFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)cc1Cl)C2=O
InChIKey: WMBBZVHMQPQPSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: BRKUTQGSVAOCPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: FQFLDBKSBBCIMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: HJQXPBKPTGWZCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.68, ALogP 5.09, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)C2CCCCN2c2ccccc2)cc1Cl
InChIKey: HRNVXNSOTQUOOB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.38, ALogP 3.94, HBA 3, HBD 3, PSA 99.82, QED 0.46
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)C2C3CC3CN2c2ccccc2)cc1Cl
InChIKey: QLQBQRDFRJKVPY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 460.37, ALogP 3.41, HBA 3, HBD 3, PSA 99.82, QED 0.47
Compound (SMILES): COc1ccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1
InChIKey: BHYMGGCQSHAYDO-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 521.45, ALogP 3.1, HBA 5, HBD 3, PSA 112.29, QED 0.36
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: QZVULTBRCJQMMO-BTFLMBNSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.44, ALogP 3.07, HBA 7, HBD 4, PSA 121.08, QED 0.39
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: INHHPEGPWFCJLB-WHLCUDGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 545.47, ALogP 3.46, HBA 7, HBD 4, PSA 121.08, QED 0.37
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: HCUHNHRIBFNJKR-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 547.49, ALogP 3.68, HBA 7, HBD 4, PSA 121.08, QED 0.4
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: XAPZEJASZMKPEN-ZGVNINRLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 559.5, ALogP 3.85, HBA 7, HBD 4, PSA 121.08, QED 0.36
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: BROUITSZMXUBKS-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 561.51, ALogP 4.07, HBA 7, HBD 4, PSA 121.08, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIKey: YXXQUJGFZPLXJV-AIBWQOBZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 8790.2 nM (pChEMBL 5.059999942779541)
Descriptors: MW 740.67, ALogP 3.7, HBA 15, HBD 7, PSA 242.88, QED 0.08
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O
InChIKey: IFLHDGGEJKVLAF-FEMPFSAESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 6863.3 nM (pChEMBL 5.159999847412109)
Descriptors: MW 824.74, ALogP 4.84, HBA 17, HBD 5, PSA 255.02, QED 0.06
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4ccc(F)cc4)cc3)c2c1.[Br-]
InChIKey: LPDUYABSMASESU-JOKMOOFLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.5, ALogP 4.02, HBA 2, HBD 2, PSA 58, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4ccccc4F)cc3)c2c1.[Br-]
InChIKey: VWHPDEPKERVKQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.52, ALogP 3.94, HBA 2, HBD 2, PSA 58, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-]
InChIKey: QBKZANSXRZLZAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.52, ALogP 3.94, HBA 2, HBD 2, PSA 58, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4ccc(F)cc4)cc3)c2c1.[Br-]
InChIKey: YUCAVLGGRNDDAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.52, ALogP 3.94, HBA 2, HBD 2, PSA 58, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: WJTCAHCTRXGVOG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.25, ALogP 1.67, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): CCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: BICRHTCNBYZSRL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.3, ALogP 2.45, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIKey: OXAZMMVWHANONV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.3, ALogP 2.45, HBA 6, HBD 2, PSA 108.37, QED 0.84
Compound (SMILES): CCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: WVFMTLDGGMJLRJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 315.33, ALogP 2.84, HBA 6, HBD 2, PSA 108.37, QED 0.63
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: YOVHASIUBJELBK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 315.33, ALogP 2.84, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIKey: CPOMCEOZAYIXGC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 315.33, ALogP 2.7, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIKey: YSJSAAFPCKSQPI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 329.36, ALogP 3.09, HBA 6, HBD 2, PSA 108.37, QED 0.79
Compound (SMILES): CCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: AKOYFNWBMAZNJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 343.38, ALogP 3.62, HBA 6, HBD 2, PSA 108.37, QED 0.56
Compound (SMILES): CCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: HQDYIVCPYKGHLU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 4.01, HBA 6, HBD 2, PSA 108.37, QED 0.52
Compound (SMILES): CCCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: UCDYSWGKNABVIX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.44, ALogP 4.41, HBA 6, HBD 2, PSA 108.37, QED 0.47
Compound (SMILES): Cc1ccc(Cc2ccc(-c3nc(C)c(C(=O)O)n3O)cc2C#N)cc1
InChIKey: LJIPOLLGPTVLSH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.37, ALogP 3.56, HBA 5, HBD 2, PSA 99.14, QED 0.7
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N
InChIKey: FTWAWGTVYSYJEA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.36, ALogP 2.66, HBA 6, HBD 1, PSA 97.37, QED 0.87
Compound (SMILES): COn1c(-c2ccc(OCCC(C)C)c(C#N)c2)nc(C)c1C(=O)O
InChIKey: KQHYRQUFRSUMQL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.38, ALogP 2.91, HBA 6, HBD 1, PSA 97.37, QED 0.83
Compound (SMILES): CCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N
InChIKey: QIRNLXPDZULZBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 1, PSA 97.37, QED 0.69
Compound (SMILES): COn1c(-c2ccc(Cc3ccc(C)cc3)c(C#N)c2)nc(C)c1C(=O)O
InChIKey: FVCJQAMCPONKHJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.4, ALogP 3.39, HBA 5, HBD 1, PSA 88.14, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): Brc1cnc2[nH]ccc2n1
InChIKey: KTKMLXBEBKGQGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 198.02, ALogP 1.72, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Oc1ccc(-c2cnc3[nH]ccc3n2)cc1
InChIKey: OPCDTRLJCLTNPN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 211.22, ALogP 2.33, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: XNAZTHURLSEPRP-HXWVIUDNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 610.82, ALogP 2.77, HBA 8, HBD 4, PSA 159.77, QED 0.15
Compound (SMILES): CCCCCCCCSSCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: OCGWCWUUXSMEJO-DDZCXSQBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 628.9, ALogP 3.89, HBA 8, HBD 4, PSA 142.7, QED 0.1
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIKey: HRJQEJQMZLHBPO-SYWNZNGQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 626.78, ALogP 2.5, HBA 10, HBD 3, PSA 161.38, QED 0.23
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2cn(C)cn2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIKey: GZYIORBXSPEZLZ-HOJQFYOHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 630.77, ALogP 1.23, HBA 12, HBD 3, PSA 179.2, QED 0.22
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIKey: DUPQULMXUXUNRR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant expressed in human LNCaP cells assessed as inhibition of 10 nM DHT-stimulated cell proliferation after 6 days by WST-8 assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 281.27, ALogP 2.42, HBA 4, HBD 1, PSA 88.89, QED 0.59
Compound (SMILES): Nc1ccccc1Cc1n[nH]c(=O)c2ccccc12
InChIKey: PJBBZWKKSCFNFZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant expressed in human LNCaP cells assessed as inhibition of 10 nM DHT-stimulated cell proliferation after 6 days by WST-8 assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 2.1, HBA 3, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): Cc1cccc(C)c1Cc1n[nH]c(=O)c2ccccc12
InChIKey: YXQVZANAZNYFNM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant expressed in human LNCaP cells assessed as inhibition of 10 nM DHT-stimulated cell proliferation after 6 days by WST-8 assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 264.33, ALogP 3.13, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): O=c1[nH]nc(Cc2c(Cl)cccc2Cl)c2ccccc12
InChIKey: DLWWYYGFYVWRIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant expressed in human LNCaP cells assessed as inhibition of 10 nM DHT-stimulated cell proliferation after 6 days by WST-8 assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 305.16, ALogP 3.82, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): O=c1[nH]nc(Cc2c(Cl)ccc(Cl)c2Cl)c2ccccc12
InChIKey: NPOQEKKLANXSEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant expressed in human LNCaP cells assessed as inhibition of 10 nM DHT-stimulated cell proliferation after 6 days by WST-8 assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.61, ALogP 4.47, HBA 2, HBD 1, PSA 45.75, QED 0.7