lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1
InChIKey: AINBDMJFHOKBDF-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: RWNWCNOAQDDIML-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 235.2, ALogP -0.11, HBA 5, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): Cn1c(=O)n(O)c(=O)c2ccccc21
InChIKey: QCGCUWDHBCFTMF-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 192.17, ALogP -0.06, HBA 5, HBD 1, PSA 64.23, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c(=O)n1O
InChIKey: LHUAXJKEEHEXBJ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 204.19, ALogP 0.44, HBA 4, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): COC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1O
InChIKey: BRHZBRCRKPOREU-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 246.22, ALogP 0.93, HBA 5, HBD 2, PSA 92.28, QED 0.77
Compound (SMILES): CNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: MAOSMWFVKCTXKC-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 251.27, ALogP 0.56, HBA 5, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): CCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUPPRVCIAFOBK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.32, ALogP 1.34, HBA 5, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): O=C(NCCO)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: WOXDJSYJQCOUFI-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.29, ALogP -0.07, HBA 6, HBD 4, PSA 115.31, QED 0.63
Compound (SMILES): O=C(c1nc(-c2cccs2)[nH]c(=O)c1O)N1CCCC1
InChIKey: SWLZASQLUKMKPC-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 291.33, ALogP 1.44, HBA 5, HBD 2, PSA 86.29, QED 0.88
Compound (SMILES): CCC(C)NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: VHPLAPYKPDNJDR-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.35, ALogP 1.73, HBA 5, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIKey: JRMUKNKNVDZSFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.37, ALogP 4.23, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: NTGFUEWACPUNSW-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.38, ALogP 1.98, HBA 5, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): CC(=O)NCCNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: ALUVCLPPWQSXKB-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.35, ALogP 0.07, HBA 6, HBD 4, PSA 124.18, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: LRYHVHKXKKFQHY-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 331.33, ALogP 2.6, HBA 5, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: FNXLGHXWYRMSSR-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.33, ALogP 1.85, HBA 6, HBD 3, PSA 107.97, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIKey: GLTQZHKFZSMSLI-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 350.4, ALogP 0.27, HBA 7, HBD 3, PSA 107.55, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2ccc(CN3CCOCC3)cc2)[nH]c(=O)c1O
InChIKey: DRIMKGJHOXRCIC-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 400.48, ALogP 1.75, HBA 6, HBD 3, PSA 107.55, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1nc(-c2ccc(CN(C)C)cc2)[nH]c(=O)c1O
InChIKey: BUCBZUFRICFSOI-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.44, ALogP 1.98, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCCN2)[nH]c(=O)c1O
InChIKey: KVBUWUQGKUGKGO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 1.07, HBA 5, HBD 4, PSA 107.11, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCCN2C)[nH]c(=O)c1O
InChIKey: MGMPIAQXIRSXOC-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 1.41, HBA 5, HBD 3, PSA 98.32, QED 0.76
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCCN(C)C2)[nH]c(=O)c1O
InChIKey: IPGCPBKEEVZCDW-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 1.06, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): CC(C)CCNC(=O)c1nc(C2CCN(C)CC2)[nH]c(=O)c1O
InChIKey: PDDINBGOEIALGH-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 1.06, HBA 5, HBD 3, PSA 98.32, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1c(F)cccc1F
InChIKey: SPOKDPLKKXFMIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.46, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4c(F)cccc4F)cc32)cc1
InChIKey: FFGYCOWEIZCZDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.49, ALogP 4.67, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F
InChIKey: FVZFZUZUHQAGGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.45, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F
InChIKey: GSOBXIVEUTZFSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.42, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl
InChIKey: LKFZKPRWHFURRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.92, ALogP 4.87, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(O)c1cn2cnnc2nc1O
InChIKey: XUWOCPJRQIPGIJ-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZDM7
Assay: Inhibition of rat recombinant DDO using D-Asp
Measurement: Ki = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 180.12, ALogP -0.47, HBA 6, HBD 2, PSA 100.61, QED 0.61
Compound (SMILES): Nc1ccncc1C(=O)O
InChIKey: IASBMUIXBJNMDW-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): Nc1ccnc(C(=O)O)c1
InChIKey: JRZBTJVSAANBEV-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: CQQFQQQTZYDXQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 81280 nM (pChEMBL 4.090000152587891)
Descriptors: MW 365.41, ALogP 5.21, HBA 5, HBD 2, PSA 76.39, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)c1
InChIKey: OXUNGIJMWUZXNH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 59560 nM (pChEMBL 4.21999979019165)
Descriptors: MW 365.41, ALogP 5.21, HBA 5, HBD 2, PSA 76.39, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: DLOZVCKYVWWFNK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 74260 nM (pChEMBL 4.130000114440918)
Descriptors: MW 365.41, ALogP 5.21, HBA 5, HBD 2, PSA 76.39, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: SXEJSYRFICGWJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 56320 nM (pChEMBL 4.25)
Descriptors: MW 349.42, ALogP 5.51, HBA 4, HBD 2, PSA 67.16, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: SJEYSDXHISONIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 335.39, ALogP 5.2, HBA 4, HBD 2, PSA 67.16, QED 0.54
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)Nc1ccccc1[N+](=O)[O-]
InChIKey: USNUYGVHYQVJBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 79930 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: PJNNFHPSCHLIHQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 26810 nM (pChEMBL 4.570000171661377)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: SGMDECZGZUSFRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)Nc1ccccc1F
InChIKey: MRLWHCZAIPEILV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 41660 nM (pChEMBL 4.380000114440918)
Descriptors: MW 353.38, ALogP 5.34, HBA 4, HBD 2, PSA 67.16, QED 0.52
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: FGPNQGJVVXUPSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17980 nM (pChEMBL 4.75)
Descriptors: MW 353.38, ALogP 5.34, HBA 4, HBD 2, PSA 67.16, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: OUOCPZYVSOBKET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 353.38, ALogP 5.34, HBA 4, HBD 2, PSA 67.16, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: MUBWDZSFXNCBTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 369.83, ALogP 5.85, HBA 4, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: WKZDIGYHFBXIAA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 38580 nM (pChEMBL 4.409999847412109)
Descriptors: MW 369.83, ALogP 5.85, HBA 4, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: AZDGSOZTBKGALA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 404.28, ALogP 6.51, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: RAIFXGROINUDHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 55180 nM (pChEMBL 4.260000228881836)
Descriptors: MW 414.28, ALogP 5.96, HBA 4, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3ccccc3o2)cs1
InChIKey: PNMWJNAYCKJEDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 41270 nM (pChEMBL 4.380000114440918)
Descriptors: MW 461.28, ALogP 5.8, HBA 4, HBD 2, PSA 67.16, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)Nc2nc(-c3cc4cc(Br)ccc4o3)cs2)c1
InChIKey: YHPSBZUUQSAKBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 444.31, ALogP 5.97, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3cc4cc(Br)ccc4o3)cs2)cc1
InChIKey: DCNMOYLMFVFNBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30970 nM (pChEMBL 4.510000228881836)
Descriptors: MW 444.31, ALogP 5.97, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3cc4cc(Br)ccc4o3)cs2)cc1
InChIKey: BAPZDYUKLHATDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 428.31, ALogP 6.27, HBA 4, HBD 2, PSA 67.16, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: PBZSWVCFHVRQPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 35030 nM (pChEMBL 4.460000038146973)
Descriptors: MW 414.28, ALogP 5.96, HBA 4, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2cc3cc(Br)ccc3o2)cs1)Nc1ccccc1[N+](=O)[O-]
InChIKey: QWXOTBKEKBVYLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: HBTATKCIHZPCES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 78970 nM (pChEMBL 4.099999904632568)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: VZKCDWBLPVFWQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2cc3cc(Br)ccc3o2)cs1)Nc1ccccc1F
InChIKey: AYDKLQXOMXIGDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.27, ALogP 6.1, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: MXUCZMRTPQECLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 40160 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.27, ALogP 6.1, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: BUTDBCAIKRJGRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 64320 nM (pChEMBL 4.190000057220459)
Descriptors: MW 432.27, ALogP 6.1, HBA 4, HBD 2, PSA 67.16, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: KGQJAPWTALCLSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 26320 nM (pChEMBL 4.579999923706055)
Descriptors: MW 448.73, ALogP 6.62, HBA 4, HBD 2, PSA 67.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: AYRUHAIPJAVRLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 36930 nM (pChEMBL 4.429999828338623)
Descriptors: MW 448.73, ALogP 6.62, HBA 4, HBD 2, PSA 67.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: UPSCIDYJULRNEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 35810 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.18, ALogP 6.73, HBA 4, HBD 2, PSA 67.16, QED 0.33
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3cc(Br)ccc3o2)cs1
InChIKey: MDANXUNCVRWCRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 43630 nM (pChEMBL 4.360000133514404)
Descriptors: MW 540.18, ALogP 6.57, HBA 4, HBD 2, PSA 67.16, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3cc4cc([N+](=O)[O-])ccc4o3)cs2)cc1
InChIKey: ZSRRFBDLPWBOCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 49240 nM (pChEMBL 4.309999942779541)
Descriptors: MW 410.41, ALogP 5.12, HBA 7, HBD 2, PSA 119.53, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: SPHFMYWMEYSLDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.39, ALogP 5.11, HBA 6, HBD 2, PSA 110.3, QED 0.38
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: KEQNUGVULOPCBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 425.38, ALogP 5.02, HBA 8, HBD 2, PSA 153.44, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: QRPSNKDWOXAPML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 47560 nM (pChEMBL 4.320000171661377)
Descriptors: MW 398.38, ALogP 5.25, HBA 6, HBD 2, PSA 110.3, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: VBCXDEQSQSZOBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 26610 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.83, ALogP 5.76, HBA 6, HBD 2, PSA 110.3, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: CTKNCRMYRUSOHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 459.28, ALogP 5.87, HBA 6, HBD 2, PSA 110.3, QED 0.29
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1
InChIKey: GYPCSABGLCTXBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 506.28, ALogP 5.71, HBA 6, HBD 2, PSA 110.3, QED 0.21
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NUFBSNVYZRUJSW-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 511.6, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON([C@H](CCNS(C)(=O)=O)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KUDQLMASLRCXLF-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.58, ALogP 1.5, HBA 7, HBD 3, PSA 142.11, QED 0.32
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QHHHTEGVVKPDKH-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.53, ALogP 2.08, HBA 6, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)Cc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NJZUERVIVLYZMO-RUZDIDTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.63, ALogP 3.31, HBA 6, HBD 3, PSA 125.04, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
InChIKey: UJKKQEHHLXCTJE-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 479.56, ALogP 2.09, HBA 7, HBD 3, PSA 134.27, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(=O)Cc3ccccc3)C(=O)NO)cc2)cc1
InChIKey: WVPKYEATTXWJLC-AREMUKBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 555.65, ALogP 3.32, HBA 7, HBD 3, PSA 134.27, QED 0.22
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccccc1
InChIKey: RAYJCTCOKFKWEF-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 373.43, ALogP 0.42, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: WQCXDERWRJMJQA-RUZDIDTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.62, ALogP 3.25, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)c1ccccc1
InChIKey: HWRPIPZSOBLKRE-YUYOIQRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 844.07, ALogP 4.46, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IYOSRBUHFCAZEI-YUYOIQRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 844.07, ALogP 4.25, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UGWNTLZVLZDQMG-YSROBQEJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 830.04, ALogP 4.21, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: ZDSCNXMYLDWNIC-KYOPYDKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 901.12, ALogP 3.72, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: RKFZVNUOHJTUPP-FYFZTIDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: IC50 = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 929.18, ALogP 4.33, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WSINNSBLQGGXAE-ZEWNOJEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 570.6, ALogP -1.94, HBA 8, HBD 8, PSA 243.04, QED 0.12
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3)nn21
InChIKey: QBUOECJLFIDNSJ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.38, ALogP 3.82, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3F)nn21
InChIKey: FQOLWDPAUKSMQI-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(F)c3)nn21
InChIKey: XNPZDDKYIFICGX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3)nn21
InChIKey: QJSMXSGBRGRDPQ-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.37, ALogP 3.96, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cc3F)nn21
InChIKey: GXQRNXDPTQTNGB-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 387.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cc1ccccc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: JWASULNSAUODII-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: OCFSDAJLTQKCRZ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: HYYRIYHTCGCJAV-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.41, ALogP 4.13, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccccc3Cl)nn21
InChIKey: MFXBAYYVDUZZGK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cccc(Cl)c3)nn21
InChIKey: IJRZBSAVSSXKDK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(Cl)cc3)nn21
InChIKey: BLLHYNOHSXJZLV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.83, ALogP 4.48, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccccc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: WHCICPOULZQPGX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): COc1cccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: VRUMKIZBJUDMDO-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): COc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: USEXCVYSJAVKJK-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.41, ALogP 3.83, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C(F)(F)F)cc3)nn21
InChIKey: SXZJVGLIIPCOQY-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 419.38, ALogP 4.84, HBA 4, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): CCc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: QHBCMUOODAYCHJ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 379.44, ALogP 4.39, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C#N)cc3)nn21
InChIKey: SXIOMOGBYDDZES-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 376.39, ALogP 3.69, HBA 5, HBD 0, PSA 71.15, QED 0.7
Compound (SMILES): CCOc1ccc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)cc1
InChIKey: IIBNQEGKVRTWPJ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.43, ALogP 4.22, HBA 5, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(OC(F)(F)F)cc3)nn21
InChIKey: FKOGCKIUUREBFE-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Modulation of rat mGlu5 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 435.38, ALogP 4.72, HBA 5, HBD 0, PSA 56.59, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ncccc3F)nn21
InChIKey: AUELYFXCNFIYTQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ncccc3C(F)(F)F)nn21
InChIKey: YQIKKSZFTKBIHM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.37, ALogP 4.24, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COc1cccnc1OCc1cc2n(n1)[C@H](C)CN(c1ccc(F)cc1)C2=O
InChIKey: FDOYYZCWXGWLBU-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): Cc1ccnc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: QMPKQXCCCBUHDD-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.4, ALogP 3.53, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3cc(C(F)(F)F)ccn3)nn21
InChIKey: QOLOJLRTGJOOHZ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 420.37, ALogP 4.24, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): COc1ccnc(OCc2cc3n(n2)[C@H](C)CN(c2ccc(F)cc2)C3=O)c1
InChIKey: OSECFWDEDLOCNT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.4, ALogP 3.23, HBA 6, HBD 0, PSA 69.48, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(F)cn3)nn21
InChIKey: GEGIAVRPQXRUNF-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 370.36, ALogP 3.36, HBA 5, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: IBASTFUEMNZDNE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.81, ALogP 3.87, HBA 5, HBD 0, PSA 60.25, QED 0.68