lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: ABJSDMRXSVDIMB-JLIMGVALSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substrate addition measured up to 10 mins
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 218.3, ALogP -1.58, HBA 5, HBD 5, PSA 98.74, QED 0.36
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: LUNDTHLWFREZBS-IKLNAOFOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substrate addition measured up to 10 mins
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 451.59, ALogP 0.66, HBA 7, HBD 5, PSA 122.13, QED 0.36
Compound (SMILES): CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: LGIGSZKPVVQDGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 401.47, ALogP 3.75, HBA 8, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)cn1
InChIKey: ZHNDWSFRNPTACV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.5, ALogP 5.07, HBA 5, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)n1
InChIKey: FRJIVXAVDLNZRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.43, ALogP 3.66, HBA 6, HBD 1, PSA 60.56, QED 0.61
Compound (SMILES): Clc1cn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)cn1
InChIKey: GWIOSKNWHYKDKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.86, ALogP 4.61, HBA 5, HBD 1, PSA 47.67, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3c(o2)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: LGACBXRBHHAKSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 4.97, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-n4cnc(C)c4)ccc2C3=O)cc1
InChIKey: GGFWGRUHYCDYLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.49, ALogP 3.84, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): COc1ccc(Cc2nc3c(n2C)CCc2cc(-c4ccnc(C)c4)ccc2C3=O)cc1
InChIKey: SUMIJYNXFQNURM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIKey: PIRCMEXOPRAHHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.45, ALogP 4.64, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)cn1
InChIKey: GRMCXFXAFGCXTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.44, ALogP 4.48, HBA 5, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C1Nc2cc(-n3cnc(Cl)c3)ccc2Nc2nc(Cc3ccccc3)ccc21
InChIKey: HRNFQPBBICTXNQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 401.86, ALogP 4.82, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)NC(=O)c2ccc(Cc4ccccc4)nc2N3)n1
InChIKey: BDVTZLVEUXPJQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.43, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Cc1cn(-c2cc3c(cc2F)Nc2nc(Cc4ccccc4)ccc2C(=O)N3)cn1
InChIKey: MWDCICIYUHJDHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.43, ALogP 4.61, HBA 5, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3c(c2)NC(=O)c2ccc(C(C)c4ccccc4)nc2N3)cn1
InChIKey: DLVJZWNPQHUEFZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.47, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): CC(c1ccccc1)c1ccc2c(n1)Nc1ccc(-n3cnc(Cl)c3)cc1NC2=O
InChIKey: HSPGPMSOFQXJKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 2, PSA 71.84, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(B(O)O)cc2)cc1
InChIKey: ZYMBURAVXQJKJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 312.18
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(B(O)O)c1
InChIKey: IKPHFXMEHGWFQS-RMKNXTFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 301.54
Compound (SMILES): O=C(Cc1ccccc1)NCCCCCCCc1ccccc1
InChIKey: SOAWUVOKDMVYCR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.45, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(Cc1ccc(O)cc1)NCCCCCCCc1ccccc1
InChIKey: NGOKGQWNRHCNQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.45, ALogP 4.24, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)cc1
InChIKey: FOKWSWNIPQOPSU-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)c(OC)c1
InChIKey: GWCUIMQDASLUQZ-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.45
Compound (SMILES): O=C(NCc1ccc(B(O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: GXQRNLYJSKHTDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.18
Compound (SMILES): c1ccc(CC2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIKey: OYNYCRXJGVFMSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 329.48, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIKey: SMEIMTHKRVPONN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.47, ALogP 2.88, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: AMSKTFZUOYSDNP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 3248.71 nM (pChEMBL 5.489999771118164)
Descriptors: MW 441.58, ALogP 4.27, HBA 7, HBD 3, PSA 110, QED 0.34
Compound (SMILES): O=C(NO)NCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1
InChIKey: LOFLAOJBVCUQIM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 2.34, HBA 7, HBD 4, PSA 116.24, QED 0.32
Compound (SMILES): O=C(NCCCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: UORHYZNTANQQFJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 5.54, HBA 9, HBD 2, PSA 122.9, QED 0.22
Compound (SMILES): O=C(NCCCCC(O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: GBPHFTRLBOABLQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 8861.76 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.47, ALogP 3.97, HBA 6, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: OHRUWOKDVPCLPC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 25.84 nM (pChEMBL 7.590000152587891)
Descriptors: MW 403.45, ALogP 4.18, HBA 6, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): O=C(NCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: UVCSQKKFUYQSGT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 3.79, HBA 6, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=C(NCCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
InChIKey: WCRZTBRZXCWGKV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 151.45 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.48, ALogP 4.57, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIKey: AZLBBFOVLFWKTC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 113.45 nM (pChEMBL 6.949999809265137)
Descriptors: MW 419.49, ALogP 4.5, HBA 6, HBD 1, PSA 71.95, QED 0.61
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1
InChIKey: ZUPRHDPCDWVJDA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 20.79 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.54, ALogP 5.05, HBA 6, HBD 1, PSA 71.95, QED 0.56
Compound (SMILES): Cc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIKey: GJSCCYDUKNGSLB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 26.76 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.48, ALogP 4.48, HBA 6, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1
InChIKey: JJZFDILZILDRTQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 65.08 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.51, ALogP 4.89, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: LVSJXDDNLYQQNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 283.14
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCc1ccc(B(O)O)cc1
InChIKey: LBPAIVVGQVBQNK-BJMVGYQFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.57
Compound (SMILES): O=C(CCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: LKZVPDMBCGGOJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.22
Compound (SMILES): O=C(CCCCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIKey: NYBQYEHZYMFPIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.27
Compound (SMILES): COc1cc(CNC(=O)CCCCCc2ccccc2)ccc1B(O)O
InChIKey: LONYUEKHWKYNJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.24
Compound (SMILES): COc1cc(CNC(=O)CCCCCCCc2ccccc2)ccc1B(O)O
InChIKey: RDYFCDGWVPAYLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.3
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Cc2ccc(B(O)O)cc2)cc1
InChIKey: YDNVUZAZUIOLIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.19
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCc1ccccc1
InChIKey: UYYGUUVWBAFLJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.11
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCc1ccc(-c2ccccc2)cc1
InChIKey: NGEMJWNPIIOEIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 345.21
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCc1ccccc1
InChIKey: HYMDFOPXRZCAFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.19
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCCc1ccccc1
InChIKey: GGLIOJOQQVUVHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.22
Compound (SMILES): O=C(Cc1ccc(B(O)O)cc1)NCCCCCCCc1ccccc1
InChIKey: KCSNVRSPWWDSSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(B(O)O)cc2)cc1
InChIKey: RVLDJYQKQSYHLH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 297.16
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(B(O)O)cc1
InChIKey: ZMAGOGCRJOYAIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.18
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(B(O)O)cc1
InChIKey: BQLFUHYZTSOUID-XCVCLJGOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 301.54
Compound (SMILES): O=C(CCCCCc1ccccc1)Nc1ccc(B(O)O)cc1
InChIKey: ODKRRKUUJHNAOJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.19
Compound (SMILES): O=C(CCCCCCCc1ccccc1)Nc1ccc(B(O)O)cc1
InChIKey: NPCGDMHWXJMRRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.24
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(B(O)O)cc2)cc1
InChIKey: DQNUMXGWPFYSAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.16
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(B(O)O)cc1
InChIKey: GGPPJOOOPMTLOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.15
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(B(O)O)cc1
InChIKey: AAUCAVUVHBOOPF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.08
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(B(O)O)cc1
InChIKey: YWSDNHQAIDFIHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.11
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1ccc(B(O)O)cc1
InChIKey: NFDILXGODPQDEA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.18
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIKey: NOGZPPQOFGHNLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.16
Compound (SMILES): O=C(NCCCCCc1ccccc1)c1ccc(B(O)O)cc1
InChIKey: FRJSPXQFNQHUTA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.19
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCc2ccc(B(O)O)cc2)cc1
InChIKey: DHAWXGSWEIZPIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.21
Compound (SMILES): COc1cc(CNC(=O)Nc2ccc(C(C)(C)C)cc2)ccc1B(O)O
InChIKey: ANLHFFUCNTWGQE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 channel expressed in HEK293 cells assessed as inhibition of capsiacin-induced Ca2+ flux preincubated for 5 mins followed by capsiacin challenge by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.23
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1
InChIKey: MHVFYPJGWYVWOZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.31, ALogP 3.9, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1OC
InChIKey: SBUYGLZLKPSUAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.88, ALogP 5.8, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1[Se]2
InChIKey: ILFYOWGJBKEMSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 246.17
Compound (SMILES): Clc1ccc2c(c1)Nc1ccccc1[Se]2
InChIKey: RYEDDRYHYDLXMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.62
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2[Se]c2ccccc21
InChIKey: VEFIYLBMXGJEDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.28
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2[Se]c2ccccc21
InChIKey: WJTDBRSQCOOMQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.31
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2[Se]c2ccccc21
InChIKey: ZZYXEZHDTZEGCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.33
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccccc32)cc1
InChIKey: IWDIEKVSHZWZHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 380.31
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[Se]c3ccccc32)c1
InChIKey: IPZGCQPSTXGNCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 380.31
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccccc32)cc1OC
InChIKey: YEHFSSWVVCTEIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.33
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2[Se]c2ccc(Cl)cc21
InChIKey: OPCLKGNUDFLWKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.72
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2[Se]c2ccc(Cl)cc21
InChIKey: VMHLPSJKQKSYDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.75
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2[Se]c2ccc(Cl)cc21
InChIKey: CJAJJMPCCMJBPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.78
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccc(Cl)cc32)cc1
InChIKey: XHNYLCDQTSDLAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.75
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[Se]c3ccc(Cl)cc32)c1
InChIKey: VCIWBDDYIOWPAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.75
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3[Se]c3ccc(Cl)cc32)cc1OC
InChIKey: GDNYKZBBMBYGFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.78
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1
InChIKey: VZPLPGICHZXOCQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 472.53, ALogP 5.15, HBA 7, HBD 4, PSA 141.36, QED 0.18
Compound (SMILES): CC(=O)O.CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: DLXPEHZOOACWGN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc(F)c3)o2)cc1
InChIKey: BUEHMSAZLGQJCI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 280.3, ALogP 4.04, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(F)cc3)o2)cc1
InChIKey: LQUQCYOUGHUPQX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.3, ALogP 4.04, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIKey: QPZSMDYUZHYYRE-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.21, ALogP 4.66, HBA 2, HBD 2, PSA 63.01, QED 0.54
Compound (SMILES): CC(=O)O.COc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: OWMYSGRDHPYLQI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 292.34, ALogP 3.91, HBA 3, HBD 2, PSA 72.24, QED 0.57
Compound (SMILES): CC(=O)O.Cc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: HVZWAVGRANVVMB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 276.34, ALogP 4.21, HBA 2, HBD 2, PSA 63.01, QED 0.56
Compound (SMILES): CC(=O)O.CCc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: PHZUSARVUFJXTN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 290.37, ALogP 4.46, HBA 2, HBD 2, PSA 63.01, QED 0.55
Compound (SMILES): CC(=O)O.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: LFPZSPQUQMLABY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 509.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.42, ALogP 5.2, HBA 2, HBD 2, PSA 63.01, QED 0.52
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: XREUMTIIVXANEU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 307.31, ALogP 3.81, HBA 4, HBD 2, PSA 106.15, QED 0.33
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: MMJBZBNZFDJGIU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.31, ALogP 3.81, HBA 4, HBD 2, PSA 106.15, QED 0.33
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)[nH]2)cc1
InChIKey: UTRLTFMGTYIAGA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 261.33, ALogP 3.63, HBA 1, HBD 3, PSA 65.66, QED 0.49
Compound (SMILES): CC(=O)O.Cn1c(-c2ccccc2)ccc1-c1ccc(C(=N)N)cc1
InChIKey: INUJIIXCXQYUDT-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 using DCPIPas substrate and NRH as cofactor measured for 1 min by spectrophotometry in the absence of BSA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.36, ALogP 3.64, HBA 2, HBD 2, PSA 54.8, QED 0.56
Compound (SMILES): CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O
InChIKey: KGSZHKRKHXOAMG-QFBSZDFWSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1F
InChIKey: ADHKPBALUJPCKI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 in ILbeta-stimulated human gingival fibroblasts using PGH2 as substrate after 24 hrs by enzyme immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.46, ALogP 6.49, HBA 5, HBD 1, PSA 43.38, QED 0.41
Compound (SMILES): Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: ALYNXQPRNHJMPO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: LNGOACYVBRPKCR-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.51, ALogP 6.41, HBA 6, HBD 2, PSA 99.88, QED 0.19
Compound (SMILES): O=C(NC(c1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YPYKNZPTAOGMPI-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 489.46, ALogP 6.67, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: SUERLEAEQXSRKX-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 381.37, ALogP 4.84, HBA 4, HBD 3, PSA 97.43, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CSTAEACZUNFQMP-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.4, ALogP 4.89, HBA 4, HBD 3, PSA 97.43, QED 0.29
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WIMIKYREURPSOR-AZGAKELHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.57, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccc2cccc(O)c2c1)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: NOSNXRLWJBVCAZ-AHKZPQOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.57, ALogP 4.68, HBA 4, HBD 4, PSA 87.38, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccccc3)c[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QJGQTBOHSOZKLJ-RKQHYHRCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-a assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen measured after 1 min by Dixon plot method
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 306.32, ALogP -0.41, HBA 6, HBD 5, PSA 118.83, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)c[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AXGMUNPLTDCCLX-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-a assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen measured after 1 min by Dixon plot method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.38, ALogP 0.74, HBA 6, HBD 5, PSA 118.83, QED 0.47