lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4o3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: ZTVBTVFIACOTDI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.49, ALogP 3.98, HBA 7, HBD 2, PSA 122.39, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cc1F
InChIKey: ITFPSGJOURLCBU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.48, ALogP 3.38, HBA 7, HBD 2, PSA 118.48, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1F
InChIKey: ONTYRRHLBFPVPK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 475.47, ALogP 3.52, HBA 7, HBD 2, PSA 118.48, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4cc(F)c(CC(=O)O)cc4F)n2)S(=O)(=O)CCC3)cc1F
InChIKey: HAVTZYSUODXEGI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.46, ALogP 3.66, HBA 7, HBD 2, PSA 118.48, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4cc(F)c(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1F
InChIKey: HGCRMYVFTFQGBQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 493.46, ALogP 3.66, HBA 7, HBD 2, PSA 118.48, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(Cl)c4)n2)S(=O)(=O)CCC3)cc1F
InChIKey: UITRSAUDHXXCSG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.93, ALogP 4.04, HBA 7, HBD 2, PSA 118.48, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4cc(Cl)c(CC(=O)O)cc4Cl)n2)S(=O)(=O)CCC3)cc1F
InChIKey: DHKAVLJVWWSHGE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 526.37, ALogP 4.69, HBA 7, HBD 2, PSA 118.48, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4cc(F)c(CC(=O)O)cc4Cl)n2)S(=O)(=O)CCC3)cc1F
InChIKey: LEDMOHCRKNDGPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 509.92, ALogP 4.17, HBA 7, HBD 2, PSA 118.48, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1
InChIKey: NSYBHEMAWIFLOF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 457.48, ALogP 3.38, HBA 7, HBD 2, PSA 118.48, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)c(F)c1F
InChIKey: PIECEMMMGFSZHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 493.46, ALogP 3.66, HBA 7, HBD 2, PSA 118.48, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1Cl
InChIKey: LYSBHSFZHSIHSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.93, ALogP 4.04, HBA 7, HBD 2, PSA 118.48, QED 0.53
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc4ccccc4c3)nc3c2S(=O)(=O)CCC3)cc1F
InChIKey: JSMULIZDWSBJCU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 477.52, ALogP 4.53, HBA 6, HBD 2, PSA 109.25, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4s3)nc3c2S(=O)(=O)CCC3)cc1F
InChIKey: NUJJBRBNEIXLBA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 483.55, ALogP 4.59, HBA 7, HBD 2, PSA 109.25, QED 0.43
Compound (SMILES): N#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: QJMMOOVGQKFZDB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.36, ALogP 0.91, HBA 6, HBD 3, PSA 145.06, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: WJNVYHUFFLNIEL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.43, ALogP 0.73, HBA 7, HBD 3, PSA 139.73, QED 0.49
Compound (SMILES): CCCCS(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: MQOKYORRDDFWSC-RMFSNUHRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 459.44, ALogP 4.2, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1
InChIKey: FPUSDSHCHKATGR-RMFSNUHRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.44, ALogP 4.06, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(NC[C@]1(CC2CC2)[C@@H]2CN(S(=O)(=O)c3ccccn3)C[C@@H]21)c1ccc(Cl)cc1Cl
InChIKey: YRQKWAOPGHSFAO-OPMZPASUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.42, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(NC[C@]1(CC2CC2)[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]21)c1ccc(Cl)cc1Cl
InChIKey: DJGDQIAIZCPXCP-HATOLVCRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.42, ALogP 3.86, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(NC[C@]1(CC2CC2)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl
InChIKey: NFEFHBTYALLEBS-JHDGKUDLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.43, ALogP 4.46, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(NC[C@]1(CC2CC2)[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@@H]21)c1ccc(Cl)cc1Cl
InChIKey: XNOVPDWDCMYGNH-FEJSZKPUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.42, ALogP 4.6, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccc(Cl)cc2Cl)c2ccccn2)c1
InChIKey: RHVXEPUOLMPDCV-YPGOJHLTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.42, ALogP 2.74, HBA 6, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)c2ccccn2)c1
InChIKey: SACAPSNGZVETHL-OEWRPIJISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.52, ALogP 2.45, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2ccccc2C(F)(F)F)CC2CC2)c1
InChIKey: XDYVFXBZMZMEHY-RMFSNUHRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.53, ALogP 2.91, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cc1cc(O)n(-c2nc3ccccc3[nH]2)n1
InChIKey: OUQGOPKPXOVKDA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 214.23, ALogP 1.76, HBA 4, HBD 2, PSA 66.73, QED 0.65
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1Cc1ccccc1
InChIKey: MMPHEDRGFRZVCM-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 304.35, ALogP 3.35, HBA 4, HBD 2, PSA 66.73, QED 0.61
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: RSRPZXMUCGYGAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 417.37
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: NBEXJUQNTLSDAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 431.39
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)c2cc1OC
InChIKey: HDQFCHJTCUAZOT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 467.43
Compound (SMILES): COc1cc2[se]n(-c3ccc(CCN4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: ZPJJDDNKPMJLGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 431.39
Compound (SMILES): COc1cc2[se]n(-c3ccc(CCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: MNZWOEGJCSJXFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 445.42
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: WBYXSWQBTVRKLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.42
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: SEEWNPTXFPHRDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.45
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: YJIPHBLIIILVCK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.47
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(CN2CCCCC2)cc1
InChIKey: HWARFVXWYZKCEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 371.34
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(CCN2CCCC2)cc1
InChIKey: HNRAWYZRZCBIMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.34
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: JBKQSCQUUYXDOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 401.37
Compound (SMILES): COc1ccccc1/C=C1\CN(C(=O)[C@@H]2CCN(C)[C@]23C(=O)Nc2ccccc23)C[C@]2(C1=O)[C@H](c1ccccc1OC)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: QJLCTYMBVMACFN-UGYSWYPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 737.86, ALogP 4.86, HBA 8, HBD 2, PSA 120.52, QED 0.28
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3Cl)C(=O)[C@@]3(C2)[C@H](c2ccccc2Cl)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: URTUAVNTWXXCEN-UNICUECWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 746.7, ALogP 6.15, HBA 6, HBD 2, PSA 102.06, QED 0.24
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3F)C(=O)[C@@]3(C2)[C@H](c2ccccc2F)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: LZCINFLXWAYHAD-UNICUECWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 713.79, ALogP 5.12, HBA 6, HBD 2, PSA 102.06, QED 0.29
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)[C@@]3(C2)[C@H](c2cccc([N+](=O)[O-])c2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: VPPIZGVJYULPCI-AKXUEXMOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 767.8, ALogP 4.66, HBA 10, HBD 2, PSA 188.34, QED 0.16
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3ccc(Cl)cc3Cl)C(=O)[C@@]3(C2)[C@H](c2ccc(Cl)cc2Cl)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: GPPGIVRQQSJCJT-ZJXUGDSISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 815.59, ALogP 7.46, HBA 6, HBD 2, PSA 102.06, QED 0.21
Compound (SMILES): Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CCN(C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)cc1
InChIKey: SYIJWEUVZBXTSK-KHBLXWHLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 705.86, ALogP 5.46, HBA 6, HBD 2, PSA 102.06, QED 0.27
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)[C@@]3(C2)[C@H](c2ccc(Cl)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: QSYNZYDUZLMXLT-QGBZOZHCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 746.7, ALogP 6.15, HBA 6, HBD 2, PSA 102.06, QED 0.24
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)[C@@]3(C2)[C@H](c2ccc(F)cc2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: JBSBVWSGDQEAHW-QGBZOZHCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 713.79, ALogP 5.12, HBA 6, HBD 2, PSA 102.06, QED 0.29
Compound (SMILES): CN1CC[C@@H](C(=O)N2C/C(=C\c3cccc4ccccc34)C(=O)[C@@]3(C2)[C@H](c2cccc4ccccc24)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIKey: DMYRBALMXHKIGH-YUVNHMKWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 777.93, ALogP 7.15, HBA 6, HBD 2, PSA 102.06, QED 0.19
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)[C@@]2(C1)[C@H](c1ccccc1)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: LHISBHNARPPDIO-JKHBRONLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 503.6, ALogP 4.23, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)[C@@]2(C1)[C@H](c1ccccc1C)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: ZKLQFVFZXDZESS-QFVGFNLVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 531.66, ALogP 4.85, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)[C@@]2(C1)[C@H](c1ccccc1OC)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: LSLPXJPINXJYED-AOBXVYRYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 563.65, ALogP 4.25, HBA 6, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2Cl)C(=O)[C@@]2(C1)[C@H](c1ccccc1Cl)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: UBLDCFKBHKDJPB-DBTRPOLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 572.49, ALogP 5.54, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2F)C(=O)[C@@]2(C1)[C@H](c1ccccc1F)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: BKDSEXOCOKEHEW-DBTRPOLGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 539.58, ALogP 4.51, HBA 4, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@@]2(C1)[C@H](c1cccc([N+](=O)[O-])c1)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: OKHFUHHPYDCFSR-YFCWGEOWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 593.6, ALogP 4.05, HBA 8, HBD 1, PSA 156, QED 0.26
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1Cl)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: YLVDGFLHTCJOCC-YDGHPEPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 641.38, ALogP 6.84, HBA 4, HBD 1, PSA 69.72, QED 0.32
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(C)cc1)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: KXQUSZFXGCQBEY-LNEKVJQRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 531.66, ALogP 4.85, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: YIQGIPHCFFIJQN-RLKYIGPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 572.49, ALogP 5.54, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(F)cc1)CN(C)[C@]21C(=O)Nc2ccccc21
InChIKey: MVRSVSUWAGKMRS-RLKYIGPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 539.58, ALogP 4.51, HBA 4, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 10 to 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Antagonist activity at rat EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(N)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: WFUNRAVTLHMZKM-KSGOAOSESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.55, ALogP 1.54, HBA 6, HBD 2, PSA 110.02, QED 0.63
Compound (SMILES): CNC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: AMWVSLPKFJWLJF-KAMXTENUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 525.57, ALogP 1.8, HBA 6, HBD 2, PSA 96.03, QED 0.62
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)NC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: UFAGYRQBKWVNNK-YRURBQNNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 553.63, ALogP 2.58, HBA 6, HBD 2, PSA 96.03, QED 0.58
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: NNYZSCCBOGOBTK-PZTWAGDZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 601.67, ALogP 3.37, HBA 6, HBD 2, PSA 96.03, QED 0.53
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(/C(N)=N\C#N)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: RFVFYYUHRKGMSJ-KAMXTENUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 535.57, ALogP 1.25, HBA 7, HBD 2, PSA 129.1, QED 0.34
Compound (SMILES): COC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CDJICQCCGCTLLR-KAMXTENUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.56, ALogP 2.23, HBA 7, HBD 1, PSA 93.23, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)Oc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SRISIJVSWGZWNN-PFTIHTFXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 588.63, ALogP 3.66, HBA 7, HBD 1, PSA 93.23, QED 0.57
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CQAKLRMMRMTPEX-PZTWAGDZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 602.65, ALogP 3.8, HBA 7, HBD 1, PSA 93.23, QED 0.54
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: TYFKRMJBENGBEF-FHISFJDYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 582.66, ALogP 3.64, HBA 7, HBD 1, PSA 93.23, QED 0.57
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: OFMVHBBUOMKBMH-BPPFZIAHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.64, ALogP 3.25, HBA 7, HBD 1, PSA 93.23, QED 0.56
Compound (SMILES): COCCOC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GFCLGHKFMNAGAK-YRURBQNNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.61, ALogP 2.24, HBA 8, HBD 1, PSA 102.46, QED 0.5
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: UMVVPWCKXOKAFV-ZMSNHJSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 610.67, ALogP 3.02, HBA 8, HBD 1, PSA 102.46, QED 0.52
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: IBTNWMCVNRBLLN-PZTWAGDZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 624.7, ALogP 3.41, HBA 8, HBD 1, PSA 102.46, QED 0.49
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCNC(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GGTOKHYBDIOGIE-BPPFZIAHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 597.64, ALogP 1.73, HBA 8, HBD 2, PSA 122.33, QED 0.46
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MGWPQFINSLBEGN-ZMSNHJSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 609.69, ALogP 2.69, HBA 8, HBD 1, PSA 96.47, QED 0.5
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCN3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: ABHVKYFWPPHTHF-ZMSNHJSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 625.69, ALogP 1.93, HBA 9, HBD 1, PSA 105.7, QED 0.49
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CNC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: JUMFLEBVAOKXJD-KNGZZHKESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.52, ALogP 1.75, HBA 6, HBD 2, PSA 75.72, QED 0.7
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: KDPQVUPTHMDGPZ-BLWUDHNPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human THP1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 482.55, ALogP 2.09, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): CCN1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SPTXNHZWPHEOMM-BNNBCVFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.57, ALogP 2.48, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CVYSEXDVMAZBGI-XEJULUBISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.6, ALogP 2.87, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MHZBLYAIIVDIRX-LCRJLXSUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.59, ALogP 2.62, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2
InChIKey: BNUGFTIAABBIQD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 0.49, HBA 7, HBD 3, PSA 139.73, QED 0.51
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: FYDNXJYKXYDURX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 0.44, HBA 7, HBD 3, PSA 139.73, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: JIEHGUOAFNCSTK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.43, ALogP 1.45, HBA 7, HBD 3, PSA 139.73, QED 0.5
Compound (SMILES): N#Cc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: BBHKZIPPNNSNSM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.42, ALogP 0.98, HBA 6, HBD 3, PSA 145.06, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: AGPDVDUBPJFKEB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.43, ALogP 1.11, HBA 6, HBD 3, PSA 130.5, QED 0.51
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2
InChIKey: KSIQGXZWXVTWAY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.42, ALogP 0.83, HBA 7, HBD 3, PSA 139.73, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)c(O)c1
InChIKey: JDZSBINUWTYMEX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.4, ALogP 0.52, HBA 7, HBD 5, PSA 161.73, QED 0.36
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccc2c(c1)OCO2
InChIKey: BTALFECIOLUMOE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.39, ALogP 1.16, HBA 7, HBD 3, PSA 139.73, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(F)c1
InChIKey: JBPBSMMMIQIUPD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 393.4, ALogP 1.25, HBA 5, HBD 3, PSA 121.27, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2
InChIKey: BLUZIJKEAJQZAA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.44, ALogP 0.88, HBA 7, HBD 3, PSA 139.73, QED 0.48
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCCc1ccc2c(c1)OCO2
InChIKey: FGSGYCVWJAPRRX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 447.47, ALogP 1.27, HBA 7, HBD 3, PSA 139.73, QED 0.42
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(C(F)(F)F)c1
InChIKey: RGWYFCFQCLEFQF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 443.4, ALogP 2.12, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(Cl)cc1
InChIKey: OFUODTIIFXJCNC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: JEEPELDBGRDRTF-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.43, ALogP 1.41, HBA 5, HBD 3, PSA 121.27, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: QNHOZZHLZQCIPU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 2.06, HBA 6, HBD 2, PSA 110.41, QED 0.65
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1F
InChIKey: OORXTHYSMDFUOU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 1.57, HBA 5, HBD 3, PSA 121.27, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)cc1
InChIKey: BNGURAGFNRFJQK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 0.81, HBA 6, HBD 4, PSA 141.5, QED 0.47
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: GVXMGFVHPBDGPY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.4, ALogP 2.12, HBA 5, HBD 3, PSA 121.27, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1Cl
InChIKey: FXLHKEPSOMITDC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(Cl)c1
InChIKey: KUKZUWRHOHLCCO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.85, ALogP 1.76, HBA 5, HBD 3, PSA 121.27, QED 0.55
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: ATZXPFIMBGOOFM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 1.08, HBA 7, HBD 3, PSA 139.73, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: TXVCWDBCQVEUNW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.51, ALogP 1.56, HBA 7, HBD 3, PSA 139.73, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: ACZPMJGSOBNLFC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.46, ALogP 1.5, HBA 6, HBD 3, PSA 130.5, QED 0.45
Compound (SMILES): O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc(O)cc1
InChIKey: LKAIJFASZXMVLA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.46, ALogP 1.24, HBA 6, HBD 4, PSA 141.5, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: LFNCQXCGGLILPQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 433.49, ALogP 1.55, HBA 6, HBD 3, PSA 130.5, QED 0.42