lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CI)S1.I
InChIKey: UNYUXVBTBKWEDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 457.77, ALogP 4.64, HBA 4, HBD 0, PSA 28.49, QED 0.48
Compound (SMILES): Clc1ccccc1CN(Cc1ccccc1)C1=NCC(CI)S1.I
InChIKey: IIKSCRJYHWRDPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 456.78, ALogP 5.25, HBA 3, HBD 0, PSA 15.6, QED 0.45
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC.I
InChIKey: IXAJVSWYENRSLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.39, ALogP 4.61, HBA 5, HBD 0, PSA 34.06, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc(C(C)(C)C)c1O.I
InChIKey: HIGNQSJBXWATAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.55, ALogP 6.9, HBA 4, HBD 1, PSA 35.83, QED 0.33
Compound (SMILES): I.ICC1CN=C(N(Cc2ccccc2)Cc2ccco2)S1
InChIKey: GIEYUBQDRHVEIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 412.3, ALogP 4.19, HBA 4, HBD 0, PSA 28.74, QED 0.54
Compound (SMILES): I.ICC1CN=C(Nc2ccc3c(c2)OCCO3)S1
InChIKey: SJUNBJUJTAFFBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.22, ALogP 2.78, HBA 5, HBD 1, PSA 42.85, QED 0.64
Compound (SMILES): I.ICC1CN=C(Nc2ccc3c(c2)oc2ccccc23)S1
InChIKey: YINGMGJZPHGOCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.26, ALogP 4.9, HBA 4, HBD 1, PSA 37.53, QED 0.48
Compound (SMILES): c1ccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)cc1
InChIKey: FGXPTPFOVPHPGR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 335.41, ALogP 3.46, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(Cc3ccccc3)no2)c1OC1CCNCC1
InChIKey: DBANENDLXZSLHR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): Cc1cccc(-c2nc(Cc3ccccc3)no2)c1OC1CCNCC1
InChIKey: PZTAUSQLZBDONH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 349.43, ALogP 3.77, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): Fc1cccc(-c2nc(Cc3ccccc3)no2)c1OC1CCNCC1
InChIKey: NVOVHLUUKUMPPT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.4, ALogP 3.6, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): c1ccc(Cc2noc(-c3cccnc3OC3CCNCC3)n2)cc1
InChIKey: FNMIZXYUAMJZEX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.4, ALogP 2.85, HBA 6, HBD 1, PSA 73.07, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: FEVIUHYDPZPOLW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 349.43, ALogP 3.77, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: OLKYMNVKCFWTPN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: YIPBNUHIGDUKKQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.4, ALogP 3.6, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): Clc1ccc(-c2nc(Cc3ccccc3)no2)c(OC2CCNCC2)c1
InChIKey: RPXNGZYCGQJGOU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 369.85, ALogP 4.11, HBA 5, HBD 1, PSA 60.18, QED 0.73
Compound (SMILES): Cc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
InChIKey: GVTVMYUBEZLVLA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 349.43, ALogP 3.77, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): COc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
InChIKey: QNRSGRWALOYANL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): Fc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
InChIKey: XEMCZOORKCEEDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.4, ALogP 3.6, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): Clc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1
InChIKey: LWKCSWLUAJAZQF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.85, ALogP 4.11, HBA 5, HBD 1, PSA 60.18, QED 0.73
Compound (SMILES): Fc1cccc(OC2CCNCC2)c1-c1nc(Cc2ccccc2)no1
InChIKey: HYWNLPHNXXIZFB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 353.4, ALogP 3.6, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): c1ccc(Cc2noc(-c3ncccc3OC3CCNCC3)n2)cc1
InChIKey: FJLOASPXKIVMTC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.4, ALogP 2.85, HBA 6, HBD 1, PSA 73.07, QED 0.77
Compound (SMILES): COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
InChIKey: WWULKTBBRORRJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): COc1cccc(Cc2noc(-c3cccnc3OC3CCNCC3)n2)c1
InChIKey: ICQBPLHVPNKPHP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.42, ALogP 2.86, HBA 7, HBD 1, PSA 82.3, QED 0.72
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(OC)cc3OC3CCNCC3)n2)c1
InChIKey: LRZGPPPYNDLGBI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 395.46, ALogP 3.48, HBA 7, HBD 1, PSA 78.64, QED 0.66
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(F)cc3OC3CCNCC3)n2)c1
InChIKey: IRHBYJKNLSXCAX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 383.42, ALogP 3.61, HBA 6, HBD 1, PSA 69.41, QED 0.7
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(Cl)cc3OC3CCNCC3)n2)c1
InChIKey: JHFGMFJQOCSEGM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.88, ALogP 4.12, HBA 6, HBD 1, PSA 69.41, QED 0.67
Compound (SMILES): Cc1nn(C)c(C)c1Cc1noc(-c2cccnc2OC2CCNCC2)n1
InChIKey: SRYJVYXELVMPDK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.44, ALogP 2.2, HBA 8, HBD 1, PSA 90.89, QED 0.74
Compound (SMILES): Cc1nn(C)c(C)c1Cc1noc(-c2cccnc2OC2CCN(C)CC2)n1
InChIKey: XPTUZTXRXSSOPQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 382.47, ALogP 2.55, HBA 8, HBD 0, PSA 82.1, QED 0.67
Compound (SMILES): CCN1CCC(Oc2ncccc2-c2nc(Cc3c(C)nn(C)c3C)no2)CC1
InChIKey: VGCLEAKZDSHWCT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.5, ALogP 2.94, HBA 8, HBD 0, PSA 82.1, QED 0.63
Compound (SMILES): Cc1nn(C)c(C)c1Cc1noc(-c2cccnc2OC2CCN(C(C)C)CC2)n1
InChIKey: JQNXFHHBPDUHOR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.52, ALogP 3.32, HBA 8, HBD 0, PSA 82.1, QED 0.62
Compound (SMILES): c1cnc(OC2CCNCC2)c(-c2nc(Cc3cccc4ncccc34)no2)c1
InChIKey: VVRMXUIJAGHARU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 387.44, ALogP 3.4, HBA 7, HBD 1, PSA 85.96, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(CNc2nccc(-c3cccnc3)n2)cc1)NO
InChIKey: GCSBQQHHRFHKNZ-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3c[nH]c4ncccc34)C2=O)ccc1O
InChIKey: XDZGXSDTXMOANR-YFVJMOTDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.39, ALogP 4.11, HBA 4, HBD 2, PSA 75.21, QED 0.7
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)ccc1O
InChIKey: ZOQLKLNUSWLAOV-UYSZGSBFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.29, ALogP 5.47, HBA 3, HBD 2, PSA 62.32, QED 0.55
Compound (SMILES): Cc1nc2[nH]n(-c3ccccc3)c(=O)c2c2c1c(=O)oc1ccc(Br)cc12
InChIKey: JXMREOPWHKGPEU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full-length human Cdk2/cyclin A using histone H1 as substrate incubated for 120 mins in presence of 33-P ATP by kinase phosphorylation assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.24, ALogP 4.04, HBA 5, HBD 1, PSA 80.89, QED 0.33
Compound (SMILES): CC(C)(CCCOc1ccc(/C=C/c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: SIIDEPDOWNLPBN-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in HEK293 cells incubated for 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.87, ALogP 5.78, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc(/C=C/c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1
InChIKey: GUMVOWKJJPKRPD-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in HEK293 cells incubated for 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.45, ALogP 5.44, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC(C)(CCCOc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: WZHUYVZQDIFSTL-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in HEK293 cells incubated for 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.42, ALogP 6.15, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): COc1ccc(/C=C/c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1
InChIKey: DLHSDMSJYICRBU-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in HEK293 cells incubated for 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.45, ALogP 5.14, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CC(C)(CCCOc1ccc(/C=C/c2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: YWNGEBCHVKXEPQ-CMDGGOBGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in HEK293 cells incubated for 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.48, ALogP 6.28, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: VRUZHKLMXAKPBL-RPWHMATFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.58, ALogP 3.89, HBA 7, HBD 2, PSA 99.96, QED 0.41
Compound (SMILES): CC(C)(CCCCF)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: WYMHORLLZUTSGD-XPKDBEDXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 446.57, ALogP 3.84, HBA 7, HBD 2, PSA 99.96, QED 0.29
Compound (SMILES): CCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: RIWSCZBTNQWOHL-HMRWBYCRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 440.59, ALogP 4.03, HBA 7, HBD 2, PSA 99.96, QED 0.4
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1
InChIKey: URMNVJYXANRVOF-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.58, ALogP 3.98, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): COCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: FEYUNKQIAFSCKX-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.59, ALogP 3.27, HBA 8, HBD 2, PSA 109.19, QED 0.28
Compound (SMILES): CCOCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: MBTIZDRIHGGGKX-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 2606 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.59, ALogP 3.27, HBA 8, HBD 2, PSA 109.19, QED 0.28
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCc3ccccc3)CCC2)n1
InChIKey: HGTLOKDXNMQMEE-QWCIBIBSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.63, ALogP 4.47, HBA 7, HBD 2, PSA 99.96, QED 0.36
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCC3CCCCC3)CCC2)n1
InChIKey: XOUGGWXXKDCLTN-QWCIBIBSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 494.68, ALogP 5.2, HBA 7, HBD 2, PSA 99.96, QED 0.32
Compound (SMILES): CC#CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: NTMLORZSAFILHZ-HMRWBYCRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.56, ALogP 3.26, HBA 7, HBD 2, PSA 99.96, QED 0.35
Compound (SMILES): CC(C)(C)CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: JSUUDWPORGQXHO-QRBHQTINSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.64, ALogP 4.67, HBA 7, HBD 2, PSA 99.96, QED 0.38
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc(OC3CCN(C4CCC4)CC3)cc2)C1
InChIKey: UEGPAXKCFIYTOJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 2 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)NC3CCN(C(C)C)C3)cc2)CC1
InChIKey: MLNZYIQIFPHNKO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to recombinant human H3 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 373.54, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc(OC3CCN(C4CCCC4)CC3)cc2)C1
InChIKey: RLEVEIZPGVCIAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to recombinant human H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 399.58, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CC(C)CN1CCC(NC(=O)c2ccc(OC3CCN(C(C)C)CC3)cc2)C1
InChIKey: KXDNVFJLTNVAQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to recombinant human H3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 387.57, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1[C@H]([C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1(F)F
InChIKey: JTGATAHQDSEPQD-OZWALMNPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1150.8 nM (pChEMBL 5.940000057220459)
Descriptors: MW 334.41, ALogP 4.19, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1(C)C[C@@]2(C)C(=CC1=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YKNFNBIQLQLVSB-SVYLRGBCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.45, ALogP 3.9, HBA 3, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CC1(C)C[C@@]2(C)C(=C(O)C1=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HBRIMTCGKYZYQE-IWLMRPHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 439.54 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.45, ALogP 3.79, HBA 4, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KTQBWTUPWNBXTH-RUVCREKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 460.26 nM (pChEMBL 6.340000152587891)
Descriptors: MW 316.4, ALogP 3.15, HBA 4, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): CN1N=C2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: TWFGPLJNLHUODO-ZCNRRNOXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2449.06 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.57, ALogP 5.56, HBA 3, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C)cc1
InChIKey: URUBEIOJXOTFND-BIBNKPHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2108.63 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.59, ALogP 5.57, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: NOZOLNDEPSVMIS-NUCRLNSBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1981.53 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.64, ALogP 7.14, HBA 3, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: GIWQIXCJHHWPIT-KVFKSIMTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 19010.78 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.42, ALogP 4.17, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: GIWQIXCJHHWPIT-WWELPLAASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 60953.69 nM (pChEMBL 4.210000038146973)
Descriptors: MW 286.42, ALogP 4.17, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: YUWICAWRFGMTPC-UHLBHMMKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.4, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: YUWICAWRFGMTPC-QTEIULIJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.4, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](Cc4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: GMWWIECUBWJENW-PNLNHXMZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.5, ALogP 5.6, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](CCCc4ccccc4)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: PPHFOOOWKDPIFC-LJXSUUSKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 27989.81 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.57, ALogP 6.17, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](CCCc4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: YKCSZSWFPQOFBM-WRGWGIGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 29991.63 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.55, ALogP 6.38, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZSJNSVXJGUNRQ-NAKDTABQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(F)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OOBHNUCKCZMLOG-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 11587.77 nM (pChEMBL 4.940000057220459)
Descriptors: MW 288.36, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FWRJQALYSMXXLH-MVWRLGRASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 284.4, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)CCN(C2CCN(C(C)C)C2)C3=O)CC1
InChIKey: GVSNTQYPFWTBAZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to recombinant human H3 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 399.58, ALogP 3.42, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C1c2ccc(OC3CCN(C4CCC4)CC3)cc2CCN1C1CCN(C2CCC2)CC1
InChIKey: WGGOOXADDFSJLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to recombinant human H3 receptor
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 437.63, ALogP 4.1, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZYEAWBJJBGJKEX-FUDKSRODSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 431.62, ALogP 3.66, HBA 4, HBD 4, PSA 104.45, QED 0.36
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: LDBQXFRGRRHRBJ-GNKBHMEESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.73, ALogP 5.13, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: HGHAEGUYPHDNPU-DNCXPJJSSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.75, ALogP 5.53, HBA 4, HBD 3, PSA 93.45, QED 0.25
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ABCAJTNHZBVTMO-XXJPWZBZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.74, ALogP 5.44, HBA 6, HBD 3, PSA 136.59, QED 0.13
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(N)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: BWFRYIYTLPAESR-XXJPWZBZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.76, ALogP 5.12, HBA 5, HBD 4, PSA 119.47, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: RHFHVSZXPAAACQ-JCGRVDTESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 6.55, HBA 4, HBD 3, PSA 93.45, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZJSXWYUGPQRHQW-XXJPWZBZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 6.55, HBA 4, HBD 3, PSA 93.45, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: XFRQLBAQWSWTGY-XXJPWZBZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 6.55, HBA 4, HBD 3, PSA 93.45, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)OCC)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: SSVHSPMGNOPDAQ-HYPZGNBFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.81, ALogP 5.71, HBA 6, HBD 3, PSA 119.75, QED 0.15
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(C(=O)O)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: VESHBUHVRXGJNM-XXJPWZBZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 565.76, ALogP 5.23, HBA 5, HBD 4, PSA 130.75, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: PDPXGZWBXZTTKN-XXJPWZBZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.76, ALogP 5.23, HBA 5, HBD 4, PSA 130.75, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc3ccccc23)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: POXHOPVLCKNBJI-BVRIVJPRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.81, ALogP 6.69, HBA 4, HBD 3, PSA 93.45, QED 0.17
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: GXWARQIPVDSJKJ-VBQVRTRESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.81, ALogP 6.69, HBA 4, HBD 3, PSA 93.45, QED 0.17
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc3cccnc23)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: AYPZKGAMMIWRPA-HYPZGNBFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.79, ALogP 6.08, HBA 5, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZGUNTZKJIWJKEH-GSZYCOFVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 572.79, ALogP 6.08, HBA 5, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(OCc3ccncc3)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: BEKVADNXSCMXQY-DGKNVMSKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.86, ALogP 6.51, HBA 6, HBD 3, PSA 115.57, QED 0.13
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: LRYNGGMFNCGTJT-DGKNVMSKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin) using Pyr-Glu-Gly-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.84, ALogP 7.2, HBA 4, HBD 3, PSA 93.45, QED 0.14
Compound (SMILES): CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZBCXDUNUUKRQSV-RWPDHJIBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using H-D-Val-Leu-Lys-pNA as substrate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.73, ALogP 4.93, HBA 5, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccnc2)cc1)NC(=O)c1ccc(CN)cc1
InChIKey: JVTNOENVDLOXQB-MHZLTWQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as inhibition of fibrinogenolysis in presence of fibrinogen
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.63, ALogP 4.16, HBA 5, HBD 3, PSA 106.34, QED 0.3
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC2)c1
InChIKey: ICIIOKBNLCNHRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase preincubated for 10 mins followed by the addition of acetylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 289.46, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC(OC(C)=O)C2)c1
InChIKey: LNCDQARJXWKHNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase preincubated for 10 mins followed by the addition of acetylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 361.53, ALogP 4.61, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1cccc(CCCCCCCCN2CCC(OC(=O)N(C)C)C2)c1
InChIKey: FGPAGOKEVAXSBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase preincubated for 10 mins followed by the addition of acetylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 376.54, ALogP 4.35, HBA 4, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): COc1cccc(CCCCCCCCN2CCCC(OC(=O)N(C)C)C2)c1
InChIKey: OMBRFQWDDTUJKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase preincubated for 10 mins followed by the addition of acetylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 390.57, ALogP 4.74, HBA 4, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): COc1cccc(CCCCCCCCNCc2ccccc2OC)c1
InChIKey: KRXOCFVRVLIPMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase preincubated for 10 mins followed by the addition of acetylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 355.52, ALogP 5.38, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1OC
InChIKey: CPIHZFXHCABWRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel acetylcholine esterase using acetylcholine iodide as substrate by Ellman's method
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 383.58, ALogP 6.11, HBA 3, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1
InChIKey: TVAUKYVCQKTZTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase preincubated for 10 mins followed by the addition of acetylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 353.55, ALogP 6.1, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1ccc(CNC2=N[C@H](CO)[C@H](O)[C@H](O)C2)cc1
InChIKey: TULPLCQWQFNVQX-BZPMIXESSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 264.32, ALogP -0.03, HBA 5, HBD 4, PSA 85.08, QED 0.62
Compound (SMILES): CO[C@H]1C(NCc2ccc(C)cc2)=N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: FXSKLPRSARGBAE-ZOBORPQBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 294.35, ALogP -0.41, HBA 6, HBD 4, PSA 94.31, QED 0.61
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](O)C(NCc2ccc(C)cc2)=N[C@@H]1CO
InChIKey: CIETWNFOKCLVCF-SYQHCUMBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 294.35, ALogP -0.41, HBA 6, HBD 4, PSA 94.31, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1131.35
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: IKLKELALFPRDEI-NFVVVWSGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1081.29
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1
InChIKey: HHUFGVRUAGSDNE-XSWBTSGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.59, ALogP 4.82, HBA 3, HBD 1, PSA 49.57, QED 0.75