lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: XKCHMLMSQVRLPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.56, ALogP 6.56, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): O=C(Nc1cccnc1)Nc1ccc2ccccc2c1
InChIKey: WSHWNJVHKYVMMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 263.3, ALogP 3.88, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CCn1ccc2cc(NC(=O)Nc3ccc(OC(CCN(C)C)c4ccccc4)cc3)ccc21
InChIKey: UUEYPWRMXQMGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 456.59, ALogP 6.38, HBA 4, HBD 2, PSA 58.53, QED 0.31
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: SWDKNUHPFLHJOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 458.39, ALogP 6.71, HBA 3, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: NWKUYTHJFNHGBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.97, ALogP 6.36, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1I
InChIKey: LRXDNQUSKDBNMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 529.42, ALogP 6.32, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: GYHKHLIPGJBUBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 453.97, ALogP 6.06, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: DEXZVKWOHOQUBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 487.52, ALogP 6.43, HBA 4, HBD 2, PSA 62.83, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)ccc1Cl
InChIKey: VLYMBIKOOJBNRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 453.97, ALogP 6.06, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): CN(C)CCC(Oc1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1)c1ccccc1
InChIKey: RHVQSSFXWOHJMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.56, ALogP 5.89, HBA 4, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): CN(C)CCC(Oc1cccc(NC(=O)Nc2ccc3ccccc3c2)c1)c1ccccc1
InChIKey: ALDRIQSARZMVEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.56, ALogP 6.56, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: BUYDDOSUPDRQLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 443.37, ALogP 6.32, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)N(C)c2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: RBNULJLZOJPSPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.42, ALogP 6.73, HBA 3, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): CN(C)CCC(Oc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1)c1ccccc1
InChIKey: UGRMIXHHDUYZBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 484.43, ALogP 6.51, HBA 3, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: FDLYZRZFIQWFJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 422.96, ALogP 5.97, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: DXAJRWYUVQJPNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.96, ALogP 5.67, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: OAFQESRSCVHPNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 472.51, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
InChIKey: HPZRMYXEESOBKU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of aSMase (unknown origin) by fluorescence based analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 414.5, ALogP 5.25, HBA 6, HBD 3, PSA 100.13, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: YELZSDDYAFGMGX-SQRKDXEHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP -2.1, HBA 7, HBD 5, PSA 170.93, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: IJFJIVCTPXRADP-SAJNASKISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP -1.46, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: WPGWFCORHXGZOQ-GEUPQXMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 82310 nM (pChEMBL 4.079999923706055)
Descriptors: MW 455.54, ALogP -1.07, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: MHBROIMTYJQWFE-NIJUGZMWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.54, ALogP -1.07, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1
InChIKey: RLTGTHWSHLNDLY-HDHUNYPFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 94470 nM (pChEMBL 4.03000020980835)
Descriptors: MW 489.55, ALogP -0.87, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: GOQYPYXGXLIDNM-XJPBFQKESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.58, ALogP -1.36, HBA 8, HBD 5, PSA 170.93, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@H](C)N)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: ZUIJZQXOFUSPPJ-RGESYUBESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP -1.79, HBA 7, HBD 5, PSA 170.93, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: WAELIFAGZVFDLQ-FWBJMGQWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 96240 nM (pChEMBL 4.019999980926514)
Descriptors: MW 455.54, ALogP -1.15, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: VYBGLOQAJNUSCH-BDURURIASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 75810 nM (pChEMBL 4.119999885559082)
Descriptors: MW 469.56, ALogP -0.76, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: QVRJGTLBQPBIAT-OYDMLLMWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 92630 nM (pChEMBL 4.03000020980835)
Descriptors: MW 469.56, ALogP -0.76, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: RRFJPUAEZOZHTG-QEXYDYNRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 87950 nM (pChEMBL 4.059999942779541)
Descriptors: MW 503.58, ALogP -0.57, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: DHHHDKINBVBFKW-GEUPQXMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.6, ALogP -1.06, HBA 8, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@H](C)N)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: TZNXAKPMELJCFF-UWSFXBGYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.48, ALogP -2.09, HBA 8, HBD 5, PSA 180.16, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: GVZNEMPPZFIWSX-JPZWBZILSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 90760 nM (pChEMBL 4.039999961853027)
Descriptors: MW 471.54, ALogP -1.45, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: LHTBQWWRIIBNDM-MGMDSTOOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 83570 nM (pChEMBL 4.079999923706055)
Descriptors: MW 485.56, ALogP -1.06, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1.Cl
InChIKey: YZAQMRAOVIUMBE-WRXRWIBPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 89950 nM (pChEMBL 4.050000190734863)
Descriptors: MW 485.56, ALogP -1.06, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: JCAKOIZWQPRZTF-BOKRKPFNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 93820 nM (pChEMBL 4.03000020980835)
Descriptors: MW 519.58, ALogP -0.87, HBA 8, HBD 5, PSA 180.16, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: RMYZEOWLVWLIPJ-VMESOOAKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.6, ALogP -1.35, HBA 9, HBD 5, PSA 180.16, QED 0.18
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: ZQDKTTXSHCQNMC-FGRQNRTPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.9, ALogP -1.44, HBA 7, HBD 5, PSA 170.93, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: BKMMQEKCFHRNPR-SAJNASKISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 79580 nM (pChEMBL 4.099999904632568)
Descriptors: MW 475.96, ALogP -0.81, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: GXSCUJTUGROEHG-GEUPQXMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 72290 nM (pChEMBL 4.139999866485596)
Descriptors: MW 489.98, ALogP -0.42, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: VJDGTIOZKHBKCP-NZUKPGGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 86430 nM (pChEMBL 4.059999942779541)
Descriptors: MW 489.98, ALogP -0.42, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NBOWPBKPMMPMSS-HDHUNYPFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 89950 nM (pChEMBL 4.050000190734863)
Descriptors: MW 524, ALogP -0.22, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: JZRSOQPDBXCRJZ-XJPBFQKESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 5 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 508.02, ALogP -0.71, HBA 8, HBD 5, PSA 170.93, QED 0.2
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCOC1C2CC3CC(C2)CC1C3
InChIKey: WQFPRNRSNLQWLT-REZTVBANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human SQS
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.54, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/COCCNC1C2CC3CC(C2)CC1C3
InChIKey: FVZPGVBNMYKFPJ-REZTVBANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human SQS
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.54, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1
InChIKey: AGQMDQHFBCAQCC-PMACEKPBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.44, ALogP 3.05, HBA 3, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIKey: NWEHEPXTNMPJSH-SFTDATJTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.45, ALogP 2.92, HBA 4, HBD 2, PSA 88.71, QED 0.86
Compound (SMILES): CSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N
InChIKey: NMLYRXXREIIYKN-SFTDATJTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 2, PSA 88.71, QED 0.72
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O
InChIKey: OWXGOHWYUAIZNU-UNMCSNQZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.5, ALogP 2.63, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1
InChIKey: ZBEHEQLBNJJNRN-ACRUOGEOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 374.44, ALogP 1.89, HBA 5, HBD 3, PSA 108.94, QED 0.74
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H](O)CCN4)cc3)ccc2C1=O
InChIKey: XXVWENSFIHCLPM-ONTIZHBOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.5, ALogP 1.6, HBA 5, HBD 3, PSA 105.46, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc1
InChIKey: MGOYHCLHZFUGJC-NRFANRHFSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 372.47, ALogP 3.44, HBA 4, HBD 2, PSA 102.7, QED 0.84
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1
InChIKey: YEOQUBBPBNJOAA-IBGZPJMESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 349.43, ALogP 2.41, HBA 4, HBD 2, PSA 88.14, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1
InChIKey: NNUFRZJZOXVZIT-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.44, ALogP 2.28, HBA 5, HBD 2, PSA 111.93, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)c1
InChIKey: VUCFAFRVHRIURK-IBGZPJMESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.53, ALogP 1.82, HBA 6, HBD 2, PSA 122.28, QED 0.72
Compound (SMILES): CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc2C1=O
InChIKey: ALYPEORYGVOPDI-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.5, ALogP 2, HBA 5, HBD 2, PSA 108.45, QED 0.77
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1.[Br-].[Br-]
InChIKey: FVWIMBQJMPHLTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 48660 nM (pChEMBL 4.309999942779541)
Descriptors: MW 358.36, ALogP -0.24, HBA 6, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: MDGKIEPLVMGNTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 88860 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.39, ALogP 0.15, HBA 6, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: OOFPIQMOWPFGPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 86120 nM (pChEMBL 4.070000171661377)
Descriptors: MW 386.41, ALogP 0.54, HBA 6, HBD 4, PSA 131.14, QED 0.16
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: RVVPFPPJUXHEKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 19710 nM (pChEMBL 4.710000038146973)
Descriptors: MW 400.44, ALogP 0.93, HBA 6, HBD 4, PSA 131.14, QED 0.16
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: WYVOASNHOBUIAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 16860 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.47, ALogP 1.32, HBA 6, HBD 4, PSA 131.14, QED 0.15
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: BPRAQIPBLHAHLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 65820 nM (pChEMBL 4.179999828338623)
Descriptors: MW 428.49, ALogP 1.71, HBA 6, HBD 4, PSA 131.14, QED 0.13
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1.[Br-].[Br-]
InChIKey: XAUJZWNYMRNPHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 22570 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.46, ALogP 1.16, HBA 6, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1.[Br-].[Br-]
InChIKey: IWJDIUJIVGOKRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 54930 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.46, ALogP 1.16, HBA 6, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1.[Br-].[Br-]
InChIKey: CLMJAFNZBMMBLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 17460 nM (pChEMBL 4.760000228881836)
Descriptors: MW 434.46, ALogP 1.16, HBA 6, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): Cc1cc(N)nc(CCc2cccc([C@@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HPGDXHOKQNTRIC-FQEVSTJZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 17670 nM (pChEMBL 4.75)
Descriptors: MW 361.49, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): Cc1cc(N)nc(CCc2cccc([C@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HPGDXHOKQNTRIC-HXUWFJFHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 361.49, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(O)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: UYRPOLYEPACPCW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.48, ALogP 3.32, HBA 5, HBD 3, PSA 98.05, QED 0.62
Compound (SMILES): Cc1ccnc(CCc2cccc([C@@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: NRRPWROZZNIOKD-NRFANRHFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.7, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1ccnc(CCc2cccc([C@H](N)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: NRRPWROZZNIOKD-OAQYLSRUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.7, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: ZFHITWHLDPDYFG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.52, ALogP 3.33, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(C(CN)Cc3cc(C)cc(N)n3)n2)c1
InChIKey: HDTLSUGSWFASAI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 17916 nM (pChEMBL 4.75)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C(CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc([C@@H](CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-QGZVFWFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 4386 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cncc([C@H](CN)Cc3cc(C)cc(N)n3)c2)c1
InChIKey: HKLFDCGBVFYQPQ-KRWDZBQOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay
Measurement: Ki = 6629 nM (pChEMBL 5.179999828338623)
Descriptors: MW 376.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.73, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)nccn23)cc(OC)c1OC
InChIKey: XUVQDOKJUZEZAL-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.41, ALogP 2.26, HBA 8, HBD 0, PSA 70.35, QED 0.68
Compound (SMILES): COCCn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1
InChIKey: AYDUTYVLGUMPSM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.38, HBA 8, HBD 0, PSA 69.71, QED 0.7
Compound (SMILES): COCCn1cc(-c2cnc3c(N4CCOCC4)nccn23)cn1
InChIKey: BKZYWKFEJFIZRM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 1.08, HBA 8, HBD 0, PSA 69.71, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: PUQWEBBQCAJHCT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.5, ALogP 3.98, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): O=C1C(Nc2ccc(Br)cc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: CXZJXXYQZVFJLC-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 483.34, ALogP 4.13, HBA 5, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): COCCNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: DLVAURKTIXGSLJ-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.43, ALogP 1.49, HBA 6, HBD 2, PSA 101.57, QED 0.7
Compound (SMILES): O=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: GRHVPIGVENWBAD-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.47, ALogP 2.79, HBA 5, HBD 2, PSA 92.34, QED 0.81
Compound (SMILES): O=C1C(NCc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: UQPSJGLVHXNDQT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.47, ALogP 3.05, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: LRMGISMPWYDSRK-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.43, ALogP 3.33, HBA 5, HBD 1, PSA 89.54, QED 0.7
Compound (SMILES): Cc1cc(C)cc(OC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: MAEHTFMPYKHJTM-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.49, ALogP 3.95, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccc(Br)cc2)C(=O)c2ccccc21
InChIKey: OHPAOVUZWWPJQZ-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.33, ALogP 4.1, HBA 5, HBD 1, PSA 89.54, QED 0.59
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: WKLKDFIRBHFUJM-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 423.88, ALogP 4.11, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIKey: NRHACZGPXZPONW-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 423.88, ALogP 4.11, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: KBLCRHCFVIRBPN-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.88, ALogP 4.11, HBA 4, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): O=Cc1cccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: KYZQKAZHMXGKHG-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 417.44, ALogP 3.27, HBA 5, HBD 1, PSA 97.38, QED 0.64
Compound (SMILES): O=Cc1ccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: LXWDHJPJQFDCMS-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 417.44, ALogP 3.27, HBA 5, HBD 1, PSA 97.38, QED 0.64
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccco2)C(=O)c2ccccc21
InChIKey: PETBJPQASDPFFP-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.39, ALogP 3.05, HBA 5, HBD 1, PSA 93.45, QED 0.75
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccoc2)C(=O)c2ccccc21
InChIKey: INMDWVVNTDJSNE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.39, ALogP 3.05, HBA 5, HBD 1, PSA 93.45, QED 0.75
Compound (SMILES): O=Cc1cccc(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZTEIZCADYUWIPX-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 381.39, ALogP 3.72, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): O=C(NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: RICQZTPPHHRVDM-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 343.34, ALogP 3.5, HBA 4, HBD 1, PSA 76.38, QED 0.79
Compound (SMILES): O=Cc1cccc(C2=C(NC(=O)Cc3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: OIUKEQUFFGMNTE-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 395.41, ALogP 3.65, HBA 4, HBD 1, PSA 80.31, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O
InChIKey: JBEKRZUBRSOROT-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 357.37, ALogP 3.43, HBA 4, HBD 1, PSA 76.38, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIKey: FBACNXSXVMOKGW-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 477.5, ALogP 3.89, HBA 7, HBD 2, PSA 135.48, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIKey: CITBTKLNVRMCSK-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.5, ALogP 3.89, HBA 7, HBD 2, PSA 135.48, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1
InChIKey: KETGPIPAOWUXRV-UHFFFAOYSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of recombinant N-terminal His6-tagged mouse NAT2 expressed in Escherichia coli Rosetta(DE3)pLysS cells assessed as rate of free thiol coenzyme A production using arylamine and AcCoA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.5, ALogP 3.89, HBA 7, HBD 2, PSA 135.48, QED 0.41