lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: HHTITQOCSFIBQP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.99, ALogP 4.82, HBA 9, HBD 0, PSA 87.22, QED 0.29
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: RASWNBYQBOTPTJ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.89, ALogP 4.11, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: GXPKMCQNXYDPIF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.39, ALogP 4.15, HBA 9, HBD 0, PSA 87.22, QED 0.41
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: ZETWLEAFCSFIFI-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.39
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: UDOOQRHNFSKNSR-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: FLJNXHSXVZGAJD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.44, ALogP 4.93, HBA 9, HBD 0, PSA 87.22, QED 0.26
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: AJKXNAJTQXKDNY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.35, ALogP 4.22, HBA 7, HBD 0, PSA 60.92, QED 0.47
Compound (SMILES): O=C(O)/C=C1\CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIKey: RFMGKJNJIRXRAF-UXBLZVDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using D-glucuronate as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.35, ALogP 2.78, HBA 3, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): O=C(O)/C=C1\CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2ccccc21
InChIKey: LZDZXXPHCOCTTE-KPKJPENVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using D-glucuronate as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.26, ALogP 3.26, HBA 3, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): O=C(O)/C=C1\CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc21
InChIKey: USXPBEVPOJUPFX-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using D-glucuronate as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.37, ALogP 2.27, HBA 5, HBD 1, PSA 117.82, QED 0.5
Compound (SMILES): O=C(O)CC1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2ccccc21
InChIKey: JIYOUJVUEXKGMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using D-glucuronate as substrate after 10 mins by UV/VIS double spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.36, ALogP 2.87, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): C[C@H](N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): C[C@@H](N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): COc1cccc(C[C@H](C)N)c1
InChIKey: VEJWNIYARKAHFI-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): CN[C@H](C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: QDINHVYVESYLKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)cc1
InChIKey: CVZMDIHZFOVDBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 2.12, HBA 6, HBD 1, PSA 76.78, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccccn2)CC1
InChIKey: NHUMMWMTKRGTLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.51, ALogP 2.51, HBA 6, HBD 1, PSA 76.78, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2C#N)CC1)c1ccccn1
InChIKey: QBDAVEJFBHZORN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 373.46, ALogP 1.98, HBA 6, HBD 1, PSA 91.34, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(CCCN/C(=N\C#N)c3ccccn3)CC2)c1C
InChIKey: JHFSEBODCGAYRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 0.867 nM (pChEMBL 9.0600004196167)
Descriptors: MW 376.51, ALogP 2.73, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1
InChIKey: WGMDSNGDBPGUCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: OZUQLMIRFSQYTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 382.9, ALogP 2.76, HBA 5, HBD 1, PSA 67.55, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIKey: OXXWZHKBQVSZRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 416.45, ALogP 3.13, HBA 5, HBD 1, PSA 67.55, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: DLTDRUFHRWCSNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 0.0161 nM (pChEMBL 10.789999961853027)
Descriptors: MW 350.43, ALogP 0.9, HBA 7, HBD 1, PSA 93.33, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: RYRUUOFCTXRLPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): N#C/N=C(\NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: WKZQUDQDAFOJQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 406.49, ALogP 1.84, HBA 7, HBD 1, PSA 86.01, QED 0.32
Compound (SMILES): N#C/N=C(\NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1
InChIKey: GEXGOCMRUDYYAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 366.43, ALogP 1.34, HBA 6, HBD 1, PSA 97.76, QED 0.36
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1O)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: APFMVHLDNRSRQO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1O)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NEZFYLWJKRTGDZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JBZHKWVRGKGHOY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.49, ALogP 4.41, HBA 5, HBD 1, PSA 61.03, QED 0.46
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ANUYLZYSWAXKSV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UWKFXYFAOVZELA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RIUXXUICEHGRRL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NRGQRZMFZUWWIM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccccc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZKVFILCCWDFUOF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 536.61, ALogP 4.7, HBA 5, HBD 2, PSA 85.69, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccc(C)cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: YAKZEJWTGDPQHB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 550.64, ALogP 5.01, HBA 5, HBD 2, PSA 85.69, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1.[Br-]
InChIKey: XAFMMPUWWKKXEA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 566.63, ALogP 4.71, HBA 6, HBD 2, PSA 94.92, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1O.[Br-]
InChIKey: NSJTWHOVHMRXLL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 556.59, ALogP 4.83, HBA 8, HBD 1, PSA 96.56, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIKey: QAGPTTNFAWOFFR-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.89, ALogP 3.27, HBA 6, HBD 1, PSA 89.33, QED 0.64
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCNC3
InChIKey: VIDIRPAVSFGJPZ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.78, ALogP 1.63, HBA 5, HBD 2, PSA 71.82, QED 0.71
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCN(Cc1ccccc1)C3
InChIKey: VFCRQPPNEGELGP-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.87, ALogP 3.15, HBA 5, HBD 1, PSA 63.03, QED 0.57
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccc1)CCC3.Cl
InChIKey: ONZNUMAYBHMEKG-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.48, ALogP 2.9, HBA 6, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1Cl)C3
InChIKey: HTWSRPVBPBFPNO-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccc(Cl)c1)C3
InChIKey: KQHYVPKLMMPCCH-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccc(Cl)cc1)C3
InChIKey: POJGVYYEBJSDJK-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.Cl
InChIKey: LTPSFBJZHUEMDP-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)c1.Cl
InChIKey: OLYAETSYYDQEHW-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1ccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)cc1.Cl
InChIKey: ZMQLESHDQPJCFC-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccoc1)C3
InChIKey: HFRQYJDSQNBVQZ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 410.86, ALogP 3.13, HBA 6, HBD 1, PSA 76.17, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3
InChIKey: ZZBWPWGBVSWJIP-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccn1)C3
InChIKey: XGFASMLKXQVMSA-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3.Cl
InChIKey: LPZWUBIPUGXPKD-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.47, ALogP 2.29, HBA 7, HBD 1, PSA 85.15, QED 0.55
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5OC)[nH]c4cc3=O)C2)c1.Cl
InChIKey: JXBITYJTZMZJFK-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.51, ALogP 2.9, HBA 7, HBD 1, PSA 81.49, QED 0.51
Compound (SMILES): O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCOC3
InChIKey: FQIOOGDMVOLMFS-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Antagonist activity at human NOX2 in human polymorphonuclear cell membrane assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 317.73, ALogP 1.66, HBA 5, HBD 1, PSA 69.02, QED 0.74
Compound (SMILES): COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: PITSXODQFZPJCK-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 2.09, HBA 9, HBD 2, PSA 101.86, QED 0.56
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: NYZLMSOMDMODPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.53, ALogP 3.35, HBA 7, HBD 1, PSA 68.74, QED 0.59
Compound (SMILES): COc1ccc2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: DOZVRJKBMMJUEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.97, ALogP 3.25, HBA 8, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: RZRAMVRYNHVTFQ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 469.52, ALogP 2.23, HBA 9, HBD 2, PSA 101.86, QED 0.54
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1
InChIKey: ZVNXZBKZPNNNOA-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by liquid scintillation counting
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.52, ALogP 1.71, HBA 9, HBD 2, PSA 101.86, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)c1
InChIKey: URQNIKFTQMJDKH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.38, ALogP 4.01, HBA 5, HBD 2, PSA 88.23, QED 0.42
Compound (SMILES): O=C(O)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
InChIKey: MXDNHABTSLQECK-VEJZVKIUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.37, ALogP 3.14, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(O)COc1ccccc1/C=C1/NC(=S)NC1=O
InChIKey: KKYDQVAGMODEPF-VMPITWQZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 278.29, ALogP 0.5, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 170.86 nM (pChEMBL 6.769999980926514)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WXRQTXUJGCHKMU-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 727.86, ALogP 0.48, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N1
InChIKey: YBKVGOBLICBMNQ-PWTLFHGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 649.75, ALogP -0.87, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJRQWEBNNKHXLE-UCWKTGAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 677.8, ALogP -0.26, HBA 8, HBD 7, PSA 226.05, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N1
InChIKey: YYWBZUPAMUOUIT-UIPNDDLNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 649.75, ALogP -0.87, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QNSFCPHPWOIVJJ-WNJKUOTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 677.8, ALogP -0.26, HBA 8, HBD 7, PSA 226.05, QED 0.21
Compound (SMILES): N#C/C(=C\c1ccccc1)C(N)=O
InChIKey: SKGACPGKMWWAIG-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 172.19, ALogP 1.08, HBA 2, HBD 1, PSA 66.88, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: FFKLHJYZHKRSKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.42, ALogP 1.42, HBA 10, HBD 1, PSA 127.91, QED 0.69
Compound (SMILES): Nc1nc(N2CCCC2)nc2nc(-c3ccco3)nn12
InChIKey: BNQUWJCMFCDGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 271.28, ALogP 0.96, HBA 8, HBD 1, PSA 98.37, QED 0.74
Compound (SMILES): Nc1nc(N2CCNCC2)nc2nc(-c3ccco3)nn12.O=C(O)C(F)(F)F
InChIKey: BCQQKKPHHRWUIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.3, ALogP -0.23, HBA 9, HBD 2, PSA 110.4, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(NCCNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc2n1
InChIKey: WBPQESSCKHAZEZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [I125]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 503.56, ALogP 2.65, HBA 12, HBD 4, PSA 169.83, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NIGWYZLYSQCKNA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.38, ALogP 1.3, HBA 10, HBD 3, PSA 145.49, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCC1CCC(CNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: UCZLQVGNTQBEQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.52, ALogP 3.1, HBA 10, HBD 3, PSA 145.49, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)NCCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: FUBARNMNIIXZSL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 374.41, ALogP 1.69, HBA 10, HBD 3, PSA 145.49, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: XYMYZZXRLDMNPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 402.46, ALogP 2.47, HBA 10, HBD 3, PSA 145.49, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: AELSDQALOKPCDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 448.48, ALogP 1.33, HBA 12, HBD 3, PSA 163.95, QED 0.36
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(F)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: WXWZVUNSJJMEPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.41, ALogP 1.82, HBA 9, HBD 1, PSA 101.61, QED 0.56
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZBBRDBZBUORDFW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 455.32, ALogP 2.45, HBA 9, HBD 1, PSA 101.61, QED 0.5
Compound (SMILES): NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: KGDLLISPKXHEEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 348.37, ALogP -0.23, HBA 11, HBD 3, PSA 151.64, QED 0.42
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OEUIERDESVHOBI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 483.33, ALogP 2.02, HBA 9, HBD 1, PSA 118.68, QED 0.47
Compound (SMILES): CCCCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: AVZWWPOOFMSQRF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 1.2, HBA 9, HBD 1, PSA 118.68, QED 0.71
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: CKNQBBJKRSXMPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 404.43, ALogP 1.25, HBA 9, HBD 1, PSA 118.68, QED 0.54
Compound (SMILES): COC(=O)CCC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: NQDDUYJVXZFFQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.4, ALogP -0.04, HBA 11, HBD 1, PSA 144.98, QED 0.58
Compound (SMILES): Nc1nc(N2CCN(C(=O)C(Cl)Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: IOYSJINOLNGHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.23, ALogP 0.81, HBA 9, HBD 1, PSA 118.68, QED 0.65
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: UBZZYIUJLAFYGC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.4, ALogP 1.23, HBA 11, HBD 1, PSA 161.82, QED 0.36
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: CMRHPKUITVWMDE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.41, ALogP 1.32, HBA 9, HBD 1, PSA 118.68, QED 0.56
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NZNUKYLLFGRLFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.47, ALogP 2.48, HBA 9, HBD 1, PSA 118.68, QED 0.45
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OVELLJQEKSXRSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 438.88, ALogP 1.91, HBA 9, HBD 1, PSA 118.68, QED 0.51
Compound (SMILES): NCCNc1nc(NCCN)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DAUUXJATIFFXFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.33, ALogP -0.48, HBA 10, HBD 4, PSA 145.21, QED 0.45
Compound (SMILES): NCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: YJRNEQDKFCTLGU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.26, ALogP -0.27, HBA 9, HBD 3, PSA 133.18, QED 0.58
Compound (SMILES): NCC1CCC(CNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1.O=C(O)C(F)(F)F
InChIKey: BRPVMXOSXHPOPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.41, ALogP 1.54, HBA 9, HBD 3, PSA 133.18, QED 0.64
Compound (SMILES): NCCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: IJTMLKUYBJQMMW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.29, ALogP 0.12, HBA 9, HBD 3, PSA 133.18, QED 0.56
Compound (SMILES): NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: WZYCFLKBOIUVGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.34, ALogP 0.9, HBA 9, HBD 3, PSA 133.18, QED 0.55
Compound (SMILES): Nc1nc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: JJJCYECCFBECJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 480.53, ALogP 2.84, HBA 9, HBD 1, PSA 118.68, QED 0.41
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
InChIKey: AHNGEGAQWSRCBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.5, ALogP 6.5, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
InChIKey: MWUIJLQFJILUBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.52, ALogP 6.75, HBA 5, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OC(F)C(=O)O)c(C(C)C)c1
InChIKey: WRZALALVRQNRMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.55, ALogP 7.31, HBA 5, HBD 1, PSA 59.42, QED 0.26
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O
InChIKey: ATSYWCBYQOTHJC-CKWOIFSBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.44, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.21
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@@H](NC)CC2)cc1
InChIKey: FBJFXRRRXWTKEA-OYRHEFFESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.52, ALogP 5.84, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H](NCCO)CC2)cc1
InChIKey: WZNHHRHNCDEYCF-HZCBDIJESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 331.54, ALogP 5.2, HBA 2, HBD 2, PSA 32.26, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H](N)CC2)cc1
InChIKey: QFIGNJUWQPOESW-MXVIHJGJSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 287.49, ALogP 5.57, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H](N(C)C)CC2)cc1
InChIKey: HJWFFAYKJCQDFS-HZCBDIJESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 315.55, ALogP 6.18, HBA 1, HBD 0, PSA 3.24, QED 0.49