lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CP(=O)(O)O
InChIKey: VGXXQGVRVPNKPS-ZWKOTPCHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8CHN6
Assay: Competitive inhibition of rat S1PL in presence of D(+)-erythro-sphinganine-1-phosphate measured after 15 mins by Dixon plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.5, ALogP 4.33, HBA 3, HBD 4, PSA 103.78, QED 0.23
Compound (SMILES): Cc1ccc(O)cc1O
InChIKey: FNYDIAAMUCQQDE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as monophenolase activity by spectrophotometric analysis
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 124.14, ALogP 1.41, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1cccc(Cl)c1
InChIKey: SJXMOLZQFGGHPD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 290.77, ALogP 3.47, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1)c1cccc(Cl)c1
InChIKey: PLJJSLDMQXVPJE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1cccc(Cl)c1
InChIKey: NVZQSWGCPBPFNA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 359.67, ALogP 4.77, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cccc(Cl)c1
InChIKey: PVEPTSNJPWLFHR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 359.67, ALogP 4.77, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1cccc(Cl)c1
InChIKey: DHLCAEKTUZNSAN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 359.67, ALogP 4.77, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)cccc1Cl)c1cccc(Cl)c1
InChIKey: RMRGVCDIEKPKBZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 359.67, ALogP 4.77, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc(Cl)c1
InChIKey: RSHSXMAXCARJQE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.67, ALogP 4.77, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(Cl)c1
InChIKey: CDCROOFTSXKGIN-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.11, ALogP 5.43, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1cccc(Cl)c1
InChIKey: TVQOUUOMJPRYGL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.11, ALogP 5.43, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIKey: IYRIGGGYPGTKEE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 304.8, ALogP 3.78, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1C
InChIKey: FALAXMBOWAGKAM-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.83, ALogP 4.08, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cc(C)c(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)c1
InChIKey: DJOMWOVKYVSDIL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 332.86, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccc(Br)c1)c1cccc(Cl)c1
InChIKey: RZRQEPWZMBNBHH-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.67, ALogP 4.23, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cc1Br)c1cccc(Cl)c1
InChIKey: MJKGKQWGPXXTBP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.57, ALogP 4.99, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIKey: BSHQAWCSPMFADB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.77, ALogP 3.38, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1cccc(Cl)c1
InChIKey: YDFKTVNZZVQOSW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 320.8, ALogP 3.48, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1cccc(Cl)c1
InChIKey: MIPCSXPBTPSDBY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 358.77, ALogP 4.49, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIKey: QIBVYVQGZOVVJE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.77, ALogP 4.49, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIKey: QRGHOJYGIWMDTR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.77, ALogP 4.49, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCc1cccc(CC)c1NC(=S)NC(=O)c1cccc(Cl)c1
InChIKey: PSYVPMQQANLKFE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.88, ALogP 4.59, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1cccc(Cl)c1
InChIKey: ZYNUYWVHZRKYBV-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 308.76, ALogP 3.61, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CN(C(=S)NC(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: VZNRFDGFOBRTQL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 304.8, ALogP 3.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: PLGAPCRWWULNNY-QIKRQHTMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 848.02, ALogP 7.87, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): CCCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: HVQPLOYCSSNTLU-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 862.04, ALogP 8.26, HBA 10, HBD 4, PSA 188.8, QED 0.09
Compound (SMILES): CCCCCCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: QRVIDJDIURURIK-XJYRJERZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 890.1, ALogP 9.04, HBA 10, HBD 4, PSA 188.8, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC(F)(F)F)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: MWGNIDWKJZDTGP-NNPWOPAYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 887.96, ALogP 8.02, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CCC#N)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: URPRLFFYSTWYDI-QIKRQHTMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 859, ALogP 7.37, HBA 11, HBD 4, PSA 212.59, QED 0.1
Compound (SMILES): COC(=O)CCC1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: UOEKLEHHLDJPGK-IKXPDILISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 892.03, ALogP 7.02, HBA 12, HBD 4, PSA 215.1, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CCC(=O)O)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: QFPCIYLEIMVEII-XQCAYWGISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 878, ALogP 6.93, HBA 11, HBD 5, PSA 226.1, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: XSZNVZHMIMRTSW-AVNCCPHYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 848.02, ALogP 7.72, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: KSSPCKOUBGFLGY-AVNCCPHYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 846, ALogP 7.48, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: ZTKDISPEEJLVLZ-DYSJQOLXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 860.03, ALogP 7.87, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: ZHDQPFPOWUOIDN-LEIRQVFBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 874.06, ALogP 8.26, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCCCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: WRCDRUFXYBYOMQ-MOKNKNHJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 888.08, ALogP 8.65, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCOCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: BAGFXTJEUJWPHL-LEIRQVFBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 890.05, ALogP 7.49, HBA 11, HBD 4, PSA 198.03, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCC(F)(F)CC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: YMUPEBMOZZJFMA-LEIRQVFBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 924.06, ALogP 8.89, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCC4(CC2)CC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: NDPGCXHNKBEWGE-NPTDXBJXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 914.12, ALogP 9.04, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): CCCCCC1CC2CCC1CC2C1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: FHXDPOVWXUVRGU-VKVVFAMQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 984.26, ALogP 10.7, HBA 10, HBD 4, PSA 188.8, QED 0.07
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: GAUUIJCYAMBPQH-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 862.04, ALogP 8.11, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC(C)(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: RZGDHHCGMOLIJD-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 876.07, ALogP 8.5, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC2CC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: OULXSYATJCDLKS-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 860.03, ALogP 7.87, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC2CCCCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: BWIDBJZHNXZZRR-SKFDGZKZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 902.11, ALogP 9.04, HBA 10, HBD 4, PSA 188.8, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: QMWHDHATHSZAOV-MDHUNEKDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 878.02, ALogP 7.86, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2C#N)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: AUOIUPIMBMLOIR-DCTIZDGDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 889, ALogP 7.37, HBA 11, HBD 4, PSA 212.59, QED 0.1
Compound (SMILES): COCC1CC1C1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc(F)c2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: NPMMJCGMZQERJW-JYUYELIWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 908.04, ALogP 7.49, HBA 11, HBD 4, PSA 198.03, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC([C@H]2C[C@@H]2c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: PAYKQBIPPSKPSN-LCSZIOFPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 940.09, ALogP 9.01, HBA 10, HBD 4, PSA 188.8, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2C(=O)O)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: IOSKSYKQTGEWJE-LFJWQAGSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 908, ALogP 6.93, HBA 11, HBD 5, PSA 226.1, QED 0.09
Compound (SMILES): CNC(=O)C1CC1C1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc(F)c2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: SJIFODAOGYTAOQ-UKTBWCNUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 921.04, ALogP 6.59, HBA 11, HBD 5, PSA 217.9, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2C(=O)N(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: KGARVSUMMARZRE-FGEZHBOESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 935.07, ALogP 6.93, HBA 11, HBD 4, PSA 209.11, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: HYLZFEBGZSMCGS-YEZAEIGZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 892.05, ALogP 8.25, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC24CCCC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: NIQYPAVVNGRAOC-GSTXKDPNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 > 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 918.08, ALogP 8.79, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCC3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIKey: MCPQISFWVIDUMA-LTDGQNSRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 881.98, ALogP 7.49, HBA 10, HBD 4, PSA 188.8, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCCC3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIKey: LOIPKGBABHHJCR-QCRJAOSZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 896.01, ALogP 7.88, HBA 10, HBD 4, PSA 188.8, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCCCC3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIKey: UCHAMADXSUGEDR-WMGVODONSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 910.04, ALogP 8.27, HBA 10, HBD 4, PSA 188.8, QED 0.11
Compound (SMILES): N=C(N)c1ccc(NC(=O)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: DOQCDEYHJCYWQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 324.34, ALogP 0.83, HBA 4, HBD 6, PSA 157.94, QED 0.28
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1cccc(Cl)c1
InChIKey: PCKKIWHTWRZYER-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 296.82, ALogP 3.28, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1cccc(Cl)c1
InChIKey: IJZTZBAJTOCAKY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as reduction in ammonia production after 30 mins by indophenol method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.75, ALogP 2.26, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2nc(C(F)(F)F)nc2n1
InChIKey: ZLKAPPDHSYUHHR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.31, ALogP 4.35, HBA 5, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: AHSLSUWOGCWHAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 0.92, HBA 9, HBD 0, PSA 77.53, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: BVGKZIKISRDYKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 1.7, HBA 9, HBD 0, PSA 77.53, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(C)c1=O
InChIKey: WHRYIORRSXRLRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 1.45, HBA 9, HBD 0, PSA 77.53, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(C)c1=O
InChIKey: HWDSFNSNLKEEEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 1.84, HBA 9, HBD 0, PSA 77.53, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(C)c1=O
InChIKey: RAKZOIISKGWPNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 0.69, HBA 10, HBD 0, PSA 86.76, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CC)c1=O
InChIKey: VPRSOVYIPNSJNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 426.52, ALogP 1.88, HBA 9, HBD 0, PSA 77.53, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CCC)c1=O
InChIKey: RXNRMBNHEWCTIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 383.45, ALogP 2.43, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O
InChIKey: VWYYYCIWTDPFEN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.58, ALogP 2.66, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: FNYFMYPRZYFSEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCC)c1=O
InChIKey: ABDRPDMPTGJLDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 480.61, ALogP 3.2, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCC)c1=O
InChIKey: FGXPPVIEWVERJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 494.64, ALogP 3.59, HBA 9, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: OYGPUIMLOIWWKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 2.43, HBA 10, HBD 0, PSA 86.76, QED 0.45
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CCCC)c1=O
InChIKey: UXWMLNFJBHUBNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.51, ALogP 3.21, HBA 8, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCCC)c1=O
InChIKey: KKTVRWXNIYLETN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: JSUVPCPAVPGBBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 510.68, ALogP 4.22, HBA 9, HBD 0, PSA 77.53, QED 0.34
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCCC)c1=O
InChIKey: ZYNZMEVLODMRNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.67, ALogP 3.98, HBA 9, HBD 0, PSA 77.53, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCCC)c1=O
InChIKey: DJMAOAZZXABOFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 522.69, ALogP 4.37, HBA 9, HBD 0, PSA 77.53, QED 0.37
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIKey: CDKYTLOXNOARBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 524.67, ALogP 3.21, HBA 10, HBD 0, PSA 86.76, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: JKDVZKVTGDCWPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 0.83, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: LKZCACKRMPMZHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 1.61, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCCC3)cc2)n(C)c1=O
InChIKey: YZUNMCDJGDQNBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.56, ALogP 1.36, HBA 9, HBD 0, PSA 77.53, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCCCC3)cc2)n(C)c1=O
InChIKey: UBSXEYDFFLRVLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.59, ALogP 1.75, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(C)c1=O
InChIKey: LFSKETIRSPWSCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468.56, ALogP 0.6, HBA 10, HBD 0, PSA 86.76, QED 0.5
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CC)c1=O
InChIKey: ZHLYQXBGJXSGGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 1.56, HBA 8, HBD 1, PSA 85.29, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CC)c1=O
InChIKey: OINNQZSFRCVAAR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 1.56, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCC)c1=O
InChIKey: ZIDPBCDCDVIDRH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.51, ALogP 2.34, HBA 8, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: BOIXVSBQJYQUBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.68, ALogP 3.35, HBA 9, HBD 0, PSA 77.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: YWNZAPOYHSBXAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 524.67, ALogP 2.34, HBA 10, HBD 0, PSA 86.76, QED 0.38
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCCC)c1=O
InChIKey: ATEZNJKGGIGILM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 439.56, ALogP 3.12, HBA 8, HBD 1, PSA 85.29, QED 0.55
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: PCGDFXCJWKWRNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.74, ALogP 4.13, HBA 9, HBD 0, PSA 77.53, QED 0.29
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIKey: CDLMXVINGGJMMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 552.72, ALogP 3.12, HBA 10, HBD 0, PSA 86.76, QED 0.32
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(O)cc2)C3)n(C)c1=O
InChIKey: ZJERWSOGIMARLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 0.2, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CN(C)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIKey: LBVUBDZTRAQKDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.52, ALogP 0.43, HBA 9, HBD 0, PSA 77.53, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIKey: XUFLIVVUGPRULF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.58, ALogP 1.21, HBA 9, HBD 0, PSA 77.53, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(OCCN4CCCCC4)cc2)C3)n(C)c1=O
InChIKey: XDOOKMXWXIJKMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 466.59, ALogP 1.36, HBA 9, HBD 0, PSA 77.53, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(OCCN4CCOCC4)cc2)C3)n(C)c1=O
InChIKey: YDZJDLRQIXJMIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 0.2, HBA 10, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3NCC2)OCO4
InChIKey: JWXKBCGJLCEZTJ-ZDUSSCGKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 94450 nM (pChEMBL 4.03000020980835)
Descriptors: MW 325.36, ALogP 2.84, HBA 5, HBD 1, PSA 48.95, QED 0.92
Compound (SMILES): COc1c(OC)c(OC)c2c(ccc3ccccc32)c1CCN(C)C
InChIKey: CCVOLLCITTYDJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.44, ALogP 4.12, HBA 4, HBD 0, PSA 30.93, QED 0.63
Compound (SMILES): CC(O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: ZINANPBTYXTOHR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at GAL4 DBD-fused androgen receptor LBD (unknown origin) transfected in UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation after 16 to 24 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 536.37, ALogP 6.13, HBA 5, HBD 2, PSA 92.47, QED 0.2
Compound (SMILES): CC(O)(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: PJOFHRXOGMXHBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at GAL4 DBD-fused androgen receptor LBD (unknown origin) transfected in UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation after 16 to 24 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 568.37, ALogP 4.81, HBA 6, HBD 2, PSA 126.61, QED 0.29
Compound (SMILES): CN(CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: SORZLAJXYYGEIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.74, ALogP 7.07, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN(C)Cc3cccc(OC(=O)NCCCCCc4ccccc4)c3)ccc12
InChIKey: RIRAXUJPOGFDFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 542.68, ALogP 6.5, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CN(CCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: FFAOXMVJVQDCQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 578.71, ALogP 7.35, HBA 6, HBD 1, PSA 81.01, QED 0.08
Compound (SMILES): CN(CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: AIQDEPYUQBAQFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 604.75, ALogP 7.86, HBA 6, HBD 1, PSA 81.01, QED 0.1
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCN(C)Cc4cccc(OC(=O)NCCCCCc5ccccc5)c4)cc3oc2=O)cc1
InChIKey: VVVHTKDUIOCALE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 634.77, ALogP 7.87, HBA 7, HBD 1, PSA 90.24, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3cc(OCCCN(C)Cc4cccc(OC(=O)NCCCCCc5ccccc5)c4)ccc3oc2=O)cc1
InChIKey: AKOGQQINMRSZAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 634.77, ALogP 7.87, HBA 7, HBD 1, PSA 90.24, QED 0.09