lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: SBOHKFPSDBFHCW-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.45, ALogP 1.28, HBA 5, HBD 3, PSA 120.08, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: UTTDMGAEOAWZGU-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.47, ALogP 1.53, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: NTPSGWBTLNGXPM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.5, ALogP 1.92, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: MPRVKQCCPMDUCZ-STQMWFEESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.5, ALogP 1.78, HBA 5, HBD 3, PSA 120.08, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VNDHJWSNDHLJRC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 372.45, ALogP 1.86, HBA 6, HBD 2, PSA 103.87, QED 0.72
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: MAZJNLNOQXQFPU-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.56, ALogP 3.27, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): N#CCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PLRGDPPEBDGPBL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.46, ALogP 1.75, HBA 7, HBD 2, PSA 127.66, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEYKDHHKLLLVCG-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 428.56, ALogP 3.13, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GLYUNTYKVSBASO-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VFFDONNNTMZBAM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.46, ALogP 0.83, HBA 8, HBD 3, PSA 142.78, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2[nH]c(=O)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HPYIEWCWRQCQOL-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.01721 nM (pChEMBL 10.760000228881836)
Descriptors: MW 389.44, ALogP 0.54, HBA 7, HBD 3, PSA 136.73, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: MNLRALLJFYLNRI-KGLIPLIRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 460.56, ALogP 1.43, HBA 9, HBD 4, PSA 149.02, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SLZJYSDUTDXKHL-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.55, ALogP 0.82, HBA 9, HBD 3, PSA 140.23, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: ONAPNRXZQWBOTL-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.01863 nM (pChEMBL 10.729999542236328)
Descriptors: MW 458.55, ALogP 1.09, HBA 9, HBD 2, PSA 129.23, QED 0.58
Compound (SMILES): CN1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: JRWRRAPGXSPUQD-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.59, ALogP 1, HBA 9, HBD 2, PSA 123.24, QED 0.56
Compound (SMILES): CCc1cc(Cl)ccc1Nc1cnn[nH]1
InChIKey: ZNXJSDXTMPJVED-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of intracellular IDO1 activity in human HeLa cells assessed as L-kynurenine production by Ehrlichs test
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 222.68, ALogP 2.76, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CCc1cc(Nc2cnn[nH]2)ccc1Cl
InChIKey: TYTBURQNAQDBPH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of intracellular IDO1 activity in human HeLa cells assessed as L-kynurenine production by Ehrlichs test
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 222.68, ALogP 2.76, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CS(=O)(=O)NCc1cc(Cl)ccc1Nc1cnn[nH]1
InChIKey: ZKNKQSCXQVKARV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of intracellular IDO1 activity in human HeLa cells assessed as L-kynurenine production by Ehrlichs test
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.76, ALogP 1.25, HBA 5, HBD 3, PSA 99.77, QED 0.77
Compound (SMILES): O=C(O)C1CC(Cc2cc(Cl)ccc2Nc2cn[nH]n2)C1
InChIKey: ADVNULWJCNFIRD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of intracellular IDO1 activity in human HeLa cells assessed as L-kynurenine production by Ehrlichs test
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.75, ALogP 2.86, HBA 4, HBD 3, PSA 90.9, QED 0.79
Compound (SMILES): Cc1cc(F)ccc1Nc1c[nH]nn1
InChIKey: RKASTXBVZAPNBT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of intracellular IDO1 activity in human HeLa cells assessed as L-kynurenine production by Ehrlichs test
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 192.2, ALogP 2, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): N#Cc1cc(Nc2cn[nH]n2)ccc1Cl
InChIKey: VDYKBQQVTNJBPW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of intracellular IDO1 activity in human HeLa cells assessed as L-kynurenine production by Ehrlichs test
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 219.64, ALogP 2.07, HBA 4, HBD 2, PSA 77.39, QED 0.81
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 191.52
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 235.97
Compound (SMILES): O[Se]c1ccccc1
InChIKey: KUVIBICSCQYQOE-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 173.07
Compound (SMILES): Cn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5ccc(OCc6ccccc6)cc5)ccc4=O)C3)nc2)cn1
InChIKey: RBIQCGFCXSOQEO-MHZLTWQESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 535.61, ALogP 3.59, HBA 10, HBD 0, PSA 100.19, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(C6CCNCC6)c5)cn4)CCO3)n2)c1
InChIKey: VZVDBQDCSWMMTI-VWLOTQADSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.6, ALogP 2.27, HBA 11, HBD 1, PSA 126.78, QED 0.4
Compound (SMILES): O=c1ccc(-c2cc(F)cc(F)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1
InChIKey: QDPRJEMEPAHBFN-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.57, ALogP 2.67, HBA 10, HBD 1, PSA 102.99, QED 0.4
Compound (SMILES): O=c1ccc(-c2cccc(Cl)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1
InChIKey: ZNHGQRICZRXNDO-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 533.04, ALogP 3.05, HBA 10, HBD 1, PSA 102.99, QED 0.4
Compound (SMILES): O=c1ccc(-c2ccc(F)c(Cl)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1
InChIKey: YTJGVIJQWQWUQU-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.03, ALogP 3.19, HBA 10, HBD 1, PSA 102.99, QED 0.39
Compound (SMILES): O=c1ccc(-c2cccc(C(F)(F)F)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1
InChIKey: BTGRTFFNHLVSJR-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 566.59, ALogP 3.41, HBA 10, HBD 1, PSA 102.99, QED 0.38
Compound (SMILES): O=c1ccc(-c2cc(F)c(F)c(F)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1
InChIKey: PAOJJIBFZZVKMH-NRFANRHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.56, ALogP 2.81, HBA 10, HBD 1, PSA 102.99, QED 0.36
Compound (SMILES): O=c1ccc(-c2cccc(F)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1
InChIKey: KWBSFQPATIAOSN-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.58, ALogP 2.53, HBA 10, HBD 1, PSA 102.99, QED 0.42
Compound (SMILES): O=c1ccc(-c2cccc(F)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCN(CCO)CC4)c3)cn2)CCO1
InChIKey: KARZYTQDIOCJQW-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.63, ALogP 2.24, HBA 11, HBD 1, PSA 114.43, QED 0.35
Compound (SMILES): O=c1ccc(-c2ccc(F)cc2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCN(CCO)CC4)c3)cn2)CCO1
InChIKey: MZSISDZUCIGVFH-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.63, ALogP 2.24, HBA 11, HBD 1, PSA 114.43, QED 0.35
Compound (SMILES): O=c1ccc(-c2cc(F)c(F)c(F)c2)nn1C[C@@H]1CN(c2ncc(-c3cnn(C4CCN(CCO)CC4)c3)cn2)CCO1
InChIKey: INWKTLVUGKCAMW-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 596.61, ALogP 2.52, HBA 11, HBD 1, PSA 114.43, QED 0.31
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nc(-c6cccc(F)c6)ccc5=O)C4)nc3)cn2)CC1
InChIKey: RDWKECAQTMHRSL-VWLOTQADSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.61, ALogP 2.88, HBA 10, HBD 0, PSA 94.2, QED 0.38
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nc(-c6cc(F)c(F)c(F)c6)ccc5=O)C4)nc3)cn2)CC1
InChIKey: DAMPDFDFNFIDMJ-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 566.59, ALogP 3.15, HBA 10, HBD 0, PSA 94.2, QED 0.33
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nc(-c6ccc(F)c(F)c6)ccc5=O)C4)nc3)cn2)CC1
InChIKey: GAKFGMUGNAXBOI-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.6, ALogP 3.01, HBA 10, HBD 0, PSA 94.2, QED 0.36
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nc(-c6ccc(F)c(Cl)c6)ccc5=O)C4)nc3)cn2)CC1
InChIKey: CVZILHDMXKUPHK-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.05, ALogP 3.53, HBA 10, HBD 0, PSA 94.2, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)cn1
InChIKey: AXSUNPGBBIUVLA-NRFANRHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.49, ALogP 1.88, HBA 10, HBD 0, PSA 114.75, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(CCOC6CCCCO6)c5)cn4)CCO3)n2)c1
InChIKey: SVDZMQROKWOZII-QUWDGAPNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.64, ALogP 2.88, HBA 12, HBD 0, PSA 133.21, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(CCO)c5)cn4)CCO3)n2)c1
InChIKey: YXFLBBFMUVOEPE-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.52, ALogP 1.33, HBA 11, HBD 1, PSA 134.98, QED 0.41
Compound (SMILES): CN1CCC(COc2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1
InChIKey: QUOUGZCZUVHVEM-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.59, ALogP 2.2, HBA 10, HBD 0, PSA 109.4, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(CC6CCNCC6)c5)cn4)CCO3)n2)c1
InChIKey: FETULZGWFAMUFI-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.63, ALogP 2.34, HBA 11, HBD 1, PSA 126.78, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(CC6CCN(CCO)CC6)c5)cn4)CCO3)n2)c1
InChIKey: TVYZEIPBVDEUEA-NDEPHWFRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 581.68, ALogP 2.05, HBA 12, HBD 1, PSA 138.22, QED 0.31
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(C5=CCNCC5)cn4)CCO3)n2)c1
InChIKey: WMCUXHSEYQTJIF-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.52, ALogP 1.85, HBA 9, HBD 1, PSA 108.96, QED 0.62
Compound (SMILES): CN1CC=C(c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1
InChIKey: RWZGIBMVBFOROD-QHCPKHFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.55, ALogP 2.2, HBA 9, HBD 0, PSA 100.17, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(C5=CCN(CCO)CC5)cn4)CCO3)n2)c1
InChIKey: ZLYKGBVZHXGOPL-DEOSSOPVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.58, ALogP 1.56, HBA 10, HBD 1, PSA 120.4, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccc(OCCN6CCOCC6)cc5)cn4)CCO3)n2)c1
InChIKey: HJCJMGGMQIUHGY-LJAQVGFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 579.66, ALogP 2.86, HBA 11, HBD 0, PSA 118.63, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccc(OCCN6CCOCC6)c(Cl)c5)cn4)CCO3)n2)c1
InChIKey: YYJDVXLJGBXQRF-MHZLTWQESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 614.11, ALogP 3.51, HBA 11, HBD 0, PSA 118.63, QED 0.28
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccnc(F)c5)cn4)CCO3)n2)c1
InChIKey: CKXHXCMXDCBHLW-NRFANRHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.48, ALogP 2.68, HBA 9, HBD 0, PSA 109.82, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(-c3cnc(N4CCO[C@H](Cn5nc(-c6cccc(C#N)c6)ccc5=O)C4)nc3)cn2)CC1
InChIKey: RSHVSHQCLHTDJZ-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.64, ALogP 2.29, HBA 11, HBD 0, PSA 116.3, QED 0.35
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccc(OCCN6CCOCC6)nc5)cn4)CCO3)n2)c1
InChIKey: XBGACKNRKPAYPH-MHZLTWQESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 580.65, ALogP 2.25, HBA 12, HBD 0, PSA 131.52, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5cnn(C6CCN(C7CCOCC7)CC6)c5)cn4)CCO3)n2)c1
InChIKey: JXYGRUDIUGORBI-PMERELPUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.72, ALogP 3.16, HBA 12, HBD 0, PSA 127.22, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](O)[C@H](NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)[C@@H](O)[C@@H]2O)cc1
InChIKey: QYROCIZAUONYDT-VVNAIZANSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of hexokinase 2 (unknown origin)
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 531.41, ALogP 1.22, HBA 7, HBD 5, PSA 145.19, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O
InChIKey: XKVNBCMGEUDKNP-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGM1 (unknown origin) by enzymatic assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.39, ALogP 3.69, HBA 6, HBD 3, PSA 120.77, QED 0.4
Compound (SMILES): NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1
InChIKey: MOVYITHKOHMLHC-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 (unknown origin)
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 594.74, ALogP 4.01, HBA 10, HBD 5, PSA 148.34, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OTIZXEVJWJRNLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of pyruvate kinase PKM2 (unknown origin)
Measurement: AC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.6, ALogP 4.01, HBA 6, HBD 1, PSA 91.84, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl
InChIKey: GLDDJXYFHWRGPI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.06, ALogP 4.73, HBA 6, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C
InChIKey: PRNXOFBDXNTIFG-FQEVSTJZSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 (unknown origin)
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 515.51, ALogP 2.12, HBA 9, HBD 2, PSA 122.45, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DDJWLCJUIWBDFJ-JPVHLGFFSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: Ki = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 497.42, ALogP 1.34, HBA 9, HBD 4, PSA 130.61, QED 0.39
Compound (SMILES): COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
InChIKey: YPPFWRWCZNXINO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 335.28, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n2CC(=O)NN)o1
InChIKey: ZZCBCARUXQQBOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-dervied PGF2alpha production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.29, ALogP 1.59, HBA 5, HBD 2, PSA 86.08, QED 0.43
Compound (SMILES): NNC(=O)Cn1c(-c2ccc(CNc3ccncc3)o2)nc2ccccc21
InChIKey: GRGQKPUSPPAJKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-dervied PGF2alpha production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.39, ALogP 2.29, HBA 7, HBD 3, PSA 111, QED 0.28
Compound (SMILES): Nn1c(Cn2c(-c3ccco3)nc3ccccc32)n[nH]c1=S
InChIKey: IFYGHFFHFVSPSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2-dervied PGF2alpha production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.36, ALogP 2.31, HBA 7, HBD 2, PSA 90.59, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O
InChIKey: JFFBUTBBFNFRHC-UDQBKWEMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin)
Measurement: Kd = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 486.47, ALogP -3.82, HBA 11, HBD 8, PSA 207.27, QED 0.19
Compound (SMILES): COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)c(F)c1F
InChIKey: RCUGIOLCGOOLHZ-NXXUDYCMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin-3 (unknown origin)
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 588.46, ALogP -3.25, HBA 12, HBD 8, PSA 216.5, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: KHGGUUUTILCFMP-REYRWYPOSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Binding affinity to calmodulin (unknown origin) by NMR analysis
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 2335.71
Compound (SMILES): CC(C)CCn1ccc(CCc2ccccc2)c(C#N)c1=O
InChIKey: LYIFODMNMQEHHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.4, ALogP 3.55, HBA 3, HBD 0, PSA 45.79, QED 0.82
Compound (SMILES): CC(C)CCn1ccc(OCc2ccccc2)c(C#N)c1=O
InChIKey: FKKXVXRFCSBXMZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 2951 nM (pChEMBL 5.53000020980835)
Descriptors: MW 296.37, ALogP 3.35, HBA 4, HBD 0, PSA 55.02, QED 0.82
Compound (SMILES): CC(C)CCn1ccc(N(C)Cc2ccccc2)c(C#N)c1=O
InChIKey: URKVDFYYMYUBAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 10715 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.41, ALogP 3.4, HBA 4, HBD 0, PSA 49.03, QED 0.82
Compound (SMILES): CC(C)CCn1ccc(N2CCc3ccccc3C2)c(C#N)c1=O
InChIKey: YYGHRPTXNXCAAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.42, ALogP 3.33, HBA 4, HBD 0, PSA 49.03, QED 0.87
Compound (SMILES): CC(C)CCn1ccc(N2CCC(c3ccccc3)CC2)c(C#N)c1=O
InChIKey: QEVUCHLBYLYULX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 349.48, ALogP 4.15, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): CC(C)CCn1ccc(N2CCCC(c3ccccc3)C2)c(C#N)c1=O
InChIKey: XCFFISIRPNUQBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 349.48, ALogP 4.15, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): CC(C)CCn1ccc(N2CCCCC2)c(C#N)c1=O
InChIKey: NKZKCEXJWQNBNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 31623 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 2.76, HBA 4, HBD 0, PSA 49.03, QED 0.85
Compound (SMILES): CC(C)CCn1ccc(N2CCN(c3ccccc3)CC2)c(C#N)c1=O
InChIKey: KLHJHSNJATWQEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 350.47, ALogP 3.09, HBA 5, HBD 0, PSA 52.27, QED 0.83
Compound (SMILES): CC(C)CCn1ccc(N2CCN(c3ccccn3)CC2)c(C#N)c1=O
InChIKey: YRWUSEBLZMIHLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.45, ALogP 2.49, HBA 6, HBD 0, PSA 65.16, QED 0.83
Compound (SMILES): CC(C)CCn1ccc(N2CCN(Cc3ccccc3)CC2)c(C#N)c1=O
InChIKey: BUGHISOIHFLLOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.49, ALogP 3.09, HBA 5, HBD 0, PSA 52.27, QED 0.79
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(C#N)c1=O
InChIKey: GSVFLIVBVQPBLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.45, ALogP 3.9, HBA 4, HBD 0, PSA 49.03, QED 0.83
Compound (SMILES): CC(C)Cn1ccc(N2CCC(c3ccccc3)CC2)c(C#N)c1=O
InChIKey: FGVGDGVYXOBKPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.45, ALogP 3.76, HBA 4, HBD 0, PSA 49.03, QED 0.85
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CC2CCC2)c1=O
InChIKey: FPMNORHIAMFQIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 347.46, ALogP 3.9, HBA 4, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CC2CC2)c1=O
InChIKey: RVRHQHDKALSKLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.43, ALogP 3.51, HBA 4, HBD 0, PSA 49.03, QED 0.86
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CCC2CC2)c1=O
InChIKey: ORNXCULLRYHKRQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 347.46, ALogP 3.9, HBA 4, HBD 0, PSA 49.03, QED 0.82
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CCCC(F)(F)F)c1=O
InChIKey: KTXWFEAGWFDBTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 389.42, ALogP 4.45, HBA 4, HBD 0, PSA 49.03, QED 0.76
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3F)CC2)ccn(CC2CC2)c1=O
InChIKey: ZZVOMHKIFBKGKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.42, ALogP 3.65, HBA 4, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): N#Cc1c(N2CCC(c3cccc(F)c3)CC2)ccn(CC2CC2)c1=O
InChIKey: RGERBXAYENEFSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.42, ALogP 3.65, HBA 4, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): N#Cc1c(N2CCC(c3ccc(F)cc3)CC2)ccn(CC2CC2)c1=O
InChIKey: QBTUIJGYKAOREZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.42, ALogP 3.65, HBA 4, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3Cl)CC2)ccn(CC2CC2)c1=O
InChIKey: MQNONJFZYGLRBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.88, ALogP 4.17, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): N#Cc1c(N2CCC(c3ccc(Cl)cc3)CC2)ccn(CC2CC2)c1=O
InChIKey: CYEVYHYUSDSIOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.88, ALogP 4.17, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): N#Cc1c(N2CCC(c3cccc(C(F)(F)F)c3)CC2)ccn(CC2CC2)c1=O
InChIKey: IZDHHVCYXGWTJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.43, ALogP 4.53, HBA 4, HBD 0, PSA 49.03, QED 0.76
Compound (SMILES): COc1ccccc1C1CCN(c2ccn(CC3CC3)c(=O)c2C#N)CC1
InChIKey: HRKXHGTUKIVFSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.46, ALogP 3.52, HBA 5, HBD 0, PSA 58.26, QED 0.82
Compound (SMILES): COc1ccc(C2CCN(c3ccn(CC4CC4)c(=O)c3C#N)CC2)cc1
InChIKey: NGLHAUFJVZUHTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.46, ALogP 3.52, HBA 5, HBD 0, PSA 58.26, QED 0.82
Compound (SMILES): N#Cc1c(N2CCC(c3ccc(F)cc3F)CC2)ccn(CC2CC2)c1=O
InChIKey: UHQRWNGTIRKPSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.42, ALogP 3.79, HBA 4, HBD 0, PSA 49.03, QED 0.82
Compound (SMILES): N#Cc1c(N2CCC(c3c(F)cccc3F)CC2)ccn(CC2CC2)c1=O
InChIKey: USGOUABIEQPQLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.42, ALogP 3.79, HBA 4, HBD 0, PSA 49.03, QED 0.82
Compound (SMILES): N#Cc1c(N2CCC(c3cc(F)cc(F)c3)CC2)ccn(CC2CC2)c1=O
InChIKey: NDAAABJMBJNECQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.42, ALogP 3.79, HBA 4, HBD 0, PSA 49.03, QED 0.82
Compound (SMILES): O=c1c(Cl)c(N2CCC(c3ccccc3)CC2)ccn1CC1CC1
InChIKey: XTKQMUCOLYVCST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.87, ALogP 4.3, HBA 3, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): O=c1c(C(F)(F)F)c(N2CCC(c3ccccc3)CC2)ccn1CC1CC1
InChIKey: UTDUPZRTTJVHAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.42, ALogP 4.66, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CC(C)Cn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: JDKWNHPOHQWVSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.89, ALogP 4.54, HBA 3, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of wild-type human mGlu2 receptor expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F
InChIKey: GDOQKLWZWGUJPO-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 546.52, ALogP 6.37, HBA 3, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(F)c2)cc1F
InChIKey: POKFDWANZDIRIE-MGBGTMOVSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 620.63, ALogP 7.21, HBA 4, HBD 3, PSA 96.11, QED 0.15
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cc(C(F)(F)F)ccc2F)cc1F
InChIKey: PYVPFPBMFZTWTP-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.51, ALogP 6.51, HBA 3, HBD 3, PSA 86.88, QED 0.2
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1F
InChIKey: SWOOANFHHXANEC-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 564.51, ALogP 6.51, HBA 3, HBD 3, PSA 86.88, QED 0.2