lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCCC2
InChIKey: MZUPUZSATAUNBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 esterase activity isolated from human erythrocytes using 4-nitrophenylacetate as substrate measured over 3 mins by spectrophotometric analysis
Measurement: Ki = 97400 nM (pChEMBL 4.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 esterase activity isolated from human erythrocytes using 4-nitrophenylacetate as substrate measured over 3 mins by spectrophotometric analysis
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 409.51, ALogP 3.63, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): N=C(N)c1ccc(CC2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc23)cc1
InChIKey: UHHPMHGRYPSFPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using tosyl-glycyl-prolyl-arginine-4-nitranilide acetate as substrate preincubated for 10 mins by spectrophotometer analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 497.56, ALogP 2.72, HBA 7, HBD 4, PSA 150.22, QED 0.22
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 U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.42, ALogP 1.89, HBA 7, HBD 2, PSA 102.29, QED 0.57
Compound (SMILES): CC(C)=CCC/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: HNEGIAHZLMYTNL-GAEBNKLVSA-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 U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.54, ALogP 3.62, HBA 7, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): CC(C)=CCCC(C)CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIKey: WGAPKYMQPYDYDY-LGMBXOECSA-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 U251MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.56, ALogP 3.7, HBA 7, HBD 2, PSA 102.29, QED 0.45
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3ccccc3Cl)n2)CC1
InChIKey: YDPZACWTXJMYTO-VOTSOKGWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 330.82, ALogP 2.03, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc(Cl)c3)n2)CC1
InChIKey: PATVLDHTCBKUPZ-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4R expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by TR-FRET immunoassay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.82, ALogP 2.03, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3ccc(Cl)cc3)n2)CC1
InChIKey: DCCFDDHWGZSNCV-QPJJXVBHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.82, ALogP 2.03, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3ccc(Cl)cc3Cl)n2)CC1
InChIKey: MIGPYXBAAOJXFY-HWKANZROSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 365.27, ALogP 2.68, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: DUVPEOVYGWGHPX-HWKANZROSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 365.27, ALogP 2.68, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc(Br)c3)n2)CC1
InChIKey: FLJNXJRRKQCYTC-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.27, ALogP 2.14, HBA 6, HBD 1, PSA 71.17, QED 0.89
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc(F)c3)n2)CC1
InChIKey: OSVRSINMXYYJQI-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.37, ALogP 1.52, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: IPJZBSGSQMJPDX-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.38, ALogP 2.39, HBA 6, HBD 1, PSA 71.17, QED 0.9
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc(C#N)c3)n2)CC1
InChIKey: QRQGGPUDDVMZIW-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.39, ALogP 1.25, HBA 7, HBD 1, PSA 94.96, QED 0.91
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc([N+](=O)[O-])c3)n2)CC1
InChIKey: PHGOZAVAEJYCRP-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 341.38, ALogP 1.28, HBA 8, HBD 1, PSA 114.31, QED 0.65
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc4ccccc34)n2)CC1
InChIKey: XIHWICWTFMWIJL-MDZDMXLPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 29985 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.44, ALogP 2.53, HBA 6, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3ccc4ccccc4c3)n2)CC1
InChIKey: ISAFWNVCSUGFJE-VQHVLOKHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 3794 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.44, ALogP 2.53, HBA 6, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3c[nH]c4ccccc34)n2)CC1
InChIKey: BDKRIPLJWHZQFE-VOTSOKGWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.42, ALogP 1.86, HBA 6, HBD 2, PSA 86.96, QED 0.76
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc[n+](Cc2ccccc2)c1.[Br-]
InChIKey: BQUDOMQSUTVRDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.48, ALogP 3.78, HBA 1, HBD 2, PSA 48.77, QED 0.5
Compound (SMILES): N#Cc1ccc(C[n+]2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.[Br-]
InChIKey: ZZDTVYOVMJIJIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.46, ALogP 3.35, HBA 2, HBD 2, PSA 72.56, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc[n+](Cc4ccccc4F)cc3)c2c1.[Br-]
InChIKey: WABFGFAQHJZQHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.5, ALogP 4.02, HBA 2, HBD 2, PSA 58, QED 0.33
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C(=O)O)cc4)cc3)SC2=S)cc1
InChIKey: PHWXGMZOVZRTKR-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 5.12, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: BFUDACNOTBJKRG-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.59, ALogP 5.99, HBA 5, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: BUCIJDGNMNYCHL-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 518.62, ALogP 5.42, HBA 6, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)cc1
InChIKey: HBBYAXNREKNIDY-HMAPJEAMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 5.38, HBA 6, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIKey: FIFUZOWYLOVRTK-MTJSOVHGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.53, ALogP 5.28, HBA 7, HBD 1, PSA 109.98, QED 0.21
Compound (SMILES): CC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)SC2=S)cc1
InChIKey: ZDVCHWDFCBELHT-UCQKPKSFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 5.57, HBA 6, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1
InChIKey: YUPWXEQJEZMMCU-MTJSOVHGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515.53, ALogP 6.39, HBA 5, HBD 1, PSA 66.84, QED 0.3
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(F)cc4)C3=O)cc2)cc1
InChIKey: ZABDJGIMSAKSKM-BKUYFWCQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 5.51, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(Cl)cc4)C3=O)cc2)cc1
InChIKey: NIROBCWXLRHHDZ-BKUYFWCQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.98, ALogP 6.02, HBA 5, HBD 1, PSA 66.84, QED 0.34
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(Br)cc4)C3=O)cc2)cc1
InChIKey: KZIGHPDMLXCFDK-BKUYFWCQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 573.43, ALogP 5.97, HBA 5, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4c(F)cccc4F)C3=O)cc2)cc1
InChIKey: BIQBWUMBFOOFPX-NDENLUEZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.52, ALogP 5.65, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
InChIKey: SPZWFEWWZSQUGN-XKZIYDEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.55, ALogP 5.5, HBA 5, HBD 1, PSA 66.84, QED 0.36
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 = 549.54 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 = 4466.84 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 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 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 = 24.3 nM (pChEMBL 7.610000133514404)
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 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 = 54.4 nM (pChEMBL 7.260000228881836)
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 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 = 33 nM (pChEMBL 7.480000019073486)
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), 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 = 80.9 nM (pChEMBL 7.090000152587891)
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), 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 = 31.8 nM (pChEMBL 7.5)
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 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 = 24.1 nM (pChEMBL 7.619999885559082)
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), 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 = 98.8 nM (pChEMBL 7)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 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)C2[C@H]3CC[C@H](C3)N2c2ccccc2)cc1Cl
InChIKey: QAOMLJMIEONXPN-ONDKPXHOSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 474.39, ALogP 3.94, HBA 3, HBD 3, PSA 99.82, QED 0.45
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 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: 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 = 140 nM (pChEMBL 6.849999904632568)
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 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: 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 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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: 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 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
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: 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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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 = 550 nM (pChEMBL 6.260000228881836)
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 = 130 nM (pChEMBL 6.889999866485596)
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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 301.3, ALogP 2.45, HBA 6, HBD 2, PSA 108.37, QED 0.84