lovingscience/chembl-v37-raw-activities huggingface dataset:
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) 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: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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)c2ccc(Cl)cc2Cl)CC2CC2)c1
InChIKey: RBWUPOKAZDJRDM-UPHUGPLXSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.42, ALogP 3.19, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2c(Cl)cccc2Cl)CC2CC2)c1
InChIKey: JAMGWGSFWSEDHS-USGNIVHTSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.42, ALogP 3.19, HBA 5, HBD 1, PSA 84.3, QED 0.66
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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): Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@]3(CNC(=O)c2cccc(C(F)(F)F)c2)CC2CC2)c1
InChIKey: ANXDNNFEJXJPFZ-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 = 64 nM (pChEMBL 7.190000057220459)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.35, ALogP 3.35, HBA 4, HBD 2, PSA 66.73, QED 0.61
Compound (SMILES): Oc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1nc2cc(Cl)ccc2[nH]1
InChIKey: RJXUSTPJISGNLU-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.84, ALogP 5.44, HBA 4, HBD 2, PSA 66.73, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c(-n3nc(-c4ccccc4)c(-c4ccccc4)c3O)nc2c1
InChIKey: VYAVBLYDBCIRJL-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 366.42, ALogP 5.1, HBA 4, HBD 2, PSA 66.73, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(-n3nc(C)c(Cc4ccccc4)c3O)nc2c1
InChIKey: LFEFEOLVKXXVGD-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Affinity Biochemical interaction: (inhibition of substrate demethylation measured by PCR) EUB0002596a ALKBH3
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.38, ALogP 3.66, 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.37
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: NBEXJUQNTLSDAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 431.39
Compound (SMILES): COc1cc2[se]n(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)c2cc1OC
InChIKey: HDQFCHJTCUAZOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 467.43
Compound (SMILES): COc1cc2[se]n(-c3ccc(CCN4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: ZPJJDDNKPMJLGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 431.39
Compound (SMILES): COc1cc2[se]n(-c3ccc(CCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: MNZWOEGJCSJXFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 445.42
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: WBYXSWQBTVRKLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.42
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: SEEWNPTXFPHRDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 475.45
Compound (SMILES): COc1cc2[se]n(-c3ccc(OCCCCN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: YJIPHBLIIILVCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.47
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(CN2CCCCC2)cc1
InChIKey: HWARFVXWYZKCEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.34
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(CCN2CCCC2)cc1
InChIKey: HNRAWYZRZCBIMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 371.34
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: JBKQSCQUUYXDOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
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: 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 = 10420 nM (pChEMBL 4.980000019073486)
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: 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 = 9380 nM (pChEMBL 5.03000020980835)
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: 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 = 7440 nM (pChEMBL 5.130000114440918)
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: 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 = 12340 nM (pChEMBL 4.909999847412109)
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: 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 = 17900 nM (pChEMBL 4.75)
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: 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 = 11290 nM (pChEMBL 4.949999809265137)
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: 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 = 9440 nM (pChEMBL 5.03000020980835)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Dixon plot analysis
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
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: 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 = 19120 nM (pChEMBL 4.71999979019165)
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: 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 = 7520 nM (pChEMBL 5.119999885559082)
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: 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 = 3860 nM (pChEMBL 5.409999847412109)
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: 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 = 4220 nM (pChEMBL 5.380000114440918)
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: 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 = 4200 nM (pChEMBL 5.380000114440918)
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: Mixed-type inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate by Dixon plot analysis
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
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: 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 = 7740 nM (pChEMBL 5.110000133514404)
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: 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 = 5320 nM (pChEMBL 5.269999980926514)
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: 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 = 9280 nM (pChEMBL 5.03000020980835)
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: 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 = 6770 nM (pChEMBL 5.170000076293945)
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: 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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 539.58, ALogP 4.51, HBA 4, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): COc1cccc2c1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OCCCCO2
InChIKey: ULDSWDVLXWPZAV-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 385.42, ALogP 2.67, HBA 5, HBD 2, PSA 94.09, QED 0.83
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc([N+](=O)[O-])c1c2
InChIKey: GSBDJNSXYKUYNP-IMLGJKEDSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 398.37, ALogP 2.35, HBA 6, HBD 2, PSA 128, QED 0.45
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cc(C(F)(F)F)c1cn2
InChIKey: QPXAVWXAYAYZMU-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.36, ALogP 2.85, HBA 5, HBD 2, PSA 97.75, QED 0.69
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(n2)NC/C=C/COc2ccc(Cl)c1c2
InChIKey: NNZXXIHLUGBLFO-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.82, ALogP 2.52, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(n2)NCCCCOc2ccc(Cl)c1c2
InChIKey: AUHZUFIZSJRDEH-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.84, ALogP 2.75, HBA 5, HBD 3, PSA 100.55, QED 0.69
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(nc2)OC/C=C/COc2ccc(Cl)c1c2
InChIKey: FWOZSFGPVXYBNW-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 388.81, ALogP 2.49, HBA 5, HBD 2, PSA 97.75, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(nc2)OCCCCOc2ccc(Cl)c1c2
InChIKey: DPBYUKDFQVKXHU-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.82, ALogP 2.71, HBA 5, HBD 2, PSA 97.75, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(c3ccccc23)C/C=C/COc2ccc(Cl)c1c2
InChIKey: FXUVHANSMHURSV-RTLBZRNLSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.86, ALogP 3.67, HBA 4, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): O=C1N[C@H](C(=O)O)Cn2cc(nn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: PIRIIWBJGLBSQS-YUKKFKLSSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.77, ALogP 1.31, HBA 6, HBD 2, PSA 106.34, QED 0.74
Compound (SMILES): O=C1N[C@H](C(=O)O)Cn2cc(nn2)CCCCOc2ccc(Cl)c1c2
InChIKey: BZQOVKWCZOREGY-AWEZNQCLSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.79, ALogP 1.53, HBA 6, HBD 2, PSA 106.34, QED 0.79
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(nn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: FCYAEWBZIOBHAX-YUKKFKLSSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.77, ALogP 1.31, HBA 6, HBD 2, PSA 106.34, QED 0.74
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(nn2)CCCCOc2ccc(Cl)c1c2
InChIKey: DVUDJTXPOUYIBT-AWEZNQCLSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.79, ALogP 1.53, HBA 6, HBD 2, PSA 106.34, QED 0.79
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)CCCCOc2ccc(Cl)c1c2
InChIKey: CNVZYIOAIFJZCD-HNNXBMFYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.8, ALogP 2.13, HBA 5, HBD 2, PSA 93.45, QED 0.81
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc1c(Cl)c2
InChIKey: MXVNNRPZXJVWDK-YLSAJCSVSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: XXVHVXVVXGOJQZ-BGTMTDRBSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2cn(cn2)CCCCOc2ccc(Cl)c1c2
InChIKey: CNVZYIOAIFJZCD-OAHLLOKOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 363.8, ALogP 2.13, HBA 5, HBD 2, PSA 93.45, QED 0.81
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2Cl
InChIKey: TUEFPOMKBBGSEI-ISUDXETCSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.23, ALogP 2.56, HBA 5, HBD 2, PSA 93.45, QED 0.72
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1n2
InChIKey: CRKRBHBMNNGEOT-ISUDXETCSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.77, ALogP 1.31, HBA 6, HBD 2, PSA 106.34, QED 0.74
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ncn(c2Cl)C/C=C/COc2ccc(Cl)c1c2
InChIKey: QUDCZXQWFLQTLO-YUKKFKLSSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 396.23, ALogP 2.56, HBA 5, HBD 2, PSA 93.45, QED 0.72
Compound (SMILES): O=C1NC(C(=O)O)CCc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: ZFSWEKWDTCABOA-OWOJBTEDSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.81, ALogP 2.3, HBA 5, HBD 2, PSA 93.45, QED 0.75
Compound (SMILES): O=C1NC(C(=O)O)CCc2cn(cn2)CCCCOc2ccc(Cl)c1c2
InChIKey: NVXMKRZEAIXPMU-UHFFFAOYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.83, ALogP 2.52, HBA 5, HBD 2, PSA 93.45, QED 0.8
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)CC/C=C/COc2ccc(Cl)c1c2
InChIKey: GXWGJFIDBBUABQ-VQRJYJFOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.81, ALogP 2.3, HBA 5, HBD 2, PSA 93.45, QED 0.75
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)CCCCCOc2ccc(Cl)c1c2
InChIKey: VOZWZDMFSQVZQP-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.83, ALogP 2.52, HBA 5, HBD 2, PSA 93.45, QED 0.8
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/Cc2ccc(Cl)c1c2
InChIKey: CRJZTXVLJWNQDW-YLSAJCSVSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 345.79, ALogP 2.07, HBA 4, HBD 2, PSA 84.22, QED 0.77
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), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of PGE2 inhibitory effect on LPS-induced TNF-alpha production preincubated for 30 mins followed by LPS/PGE2 addition measured after 20 to 24 hrs by enzyme immunoassay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.52, ALogP 1.75, HBA 6, HBD 2, PSA 75.72, QED 0.7