lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2cccc(O)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PIMSKOVVWSNBGX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ORACBUKRQCFDKX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2OC(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JGPTYPUUBLBVQQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2cccc(OC(F)(F)F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HZCDXSQWAXTCAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PWFIVVWXVGTAHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): CC(C)(C)[C@@H](C#N)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: DQQGWNHGAPIOQI-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 1.63, HBA 7, HBD 1, PSA 92.29, QED 0.86
Compound (SMILES): Cn1nnc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1
InChIKey: NVBYFROLDYVANG-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.52, ALogP 1, HBA 10, HBD 1, PSA 112.1, QED 0.63
Compound (SMILES): Cc1noc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1
InChIKey: JKOKWNBLJPOKNE-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 2.17, HBA 9, HBD 1, PSA 107.42, QED 0.65
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CO)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: OEBZYYGQPIDGKZ-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.49, ALogP 4.08, HBA 6, HBD 2, PSA 90.25, QED 0.36
Compound (SMILES): NCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIKey: NKSITFUAIXVDAQ-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 512.51, ALogP 4.04, HBA 6, HBD 2, PSA 96.04, QED 0.37
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)C3CC3)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: DOYPVXXUUVHXLK-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 581.57, ALogP 5.04, HBA 7, HBD 1, PSA 96.32, QED 0.22
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(COC(=O)CO)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: KCCHSZZXJXIDAP-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.53, ALogP 3.62, HBA 8, HBD 2, PSA 116.55, QED 0.23
Compound (SMILES): O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: BXHXLZHBDIEPER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist at human CB1 receptor expressed in SF9 cells assessed as decrease in GTPgammaS level
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 468.89, ALogP 4.11, HBA 6, HBD 0, PSA 76.05, QED 0.58
Compound (SMILES): O=C(O)Cc1coc(-c2ccc(F)cc2)n1
InChIKey: NSXNTASTGRAOHP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.19, ALogP 2.11, HBA 3, HBD 1, PSA 63.33, QED 0.86
Compound (SMILES): CCCC#Cc1cccc(Cc2c[nH]cn2)c1
InChIKey: JAPGJDHRYBFKBD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylase activity
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 224.31, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CC1(C)COC(c2ccc(Cc3c[nH]cn3)cc2)=N1
InChIKey: NSUJUQRJDQTZEV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylase activity
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 255.32, ALogP 2.56, HBA 3, HBD 1, PSA 50.27, QED 0.92
Compound (SMILES): Brc1ccc(Cc2c[nH]cn2)cc1
InChIKey: WXUFCVQAMIUJMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.1, ALogP 2.76, HBA 1, HBD 1, PSA 28.68, QED 0.85
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HSVNFDUPXHVBSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NQHSJELQQVWZJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UYAYFLIYMDGFPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QWPFWVRPEFMTNO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2cccc(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QIZUXQUFXCPBPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCO2)c2ccccc21)C(N)=O
InChIKey: CATXKTUUSUDLHR-WPZCJLIBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.44, ALogP 1.44, HBA 6, HBD 2, PSA 108.35, QED 0.84
Compound (SMILES): CC(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: OHSUGNFHIZEZPW-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.46, ALogP 2.31, HBA 5, HBD 2, PSA 99.12, QED 0.86
Compound (SMILES): NCC(=O)OCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIKey: SYBXHLIANYBTCO-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 570.54, ALogP 3.59, HBA 8, HBD 2, PSA 122.34, QED 0.23
Compound (SMILES): CCOC(=O)CNCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIKey: CGMLBVPTUVDZPK-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 598.6, ALogP 4.24, HBA 8, HBD 2, PSA 108.35, QED 0.2
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(COCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: VNZZTXDBRSOFHQ-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.53, ALogP 4.18, HBA 7, HBD 2, PSA 116.55, QED 0.28
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CSCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: NRLWTIIVKXPCSZ-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 587.6, ALogP 4.9, HBA 7, HBD 2, PSA 107.32, QED 0.26
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)o1
InChIKey: VTLYSVKHSBKBNC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 180.97, ALogP 2.28, HBA 2, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 249.7, ALogP 3.15, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): O=C(O)c1ccc[nH]1
InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Binding affinity to pig kidney DAAO using D-alanine as substrate
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 111.1, ALogP 0.71, HBA 1, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): CC1CC(C)(C)N=C(c2cccc(Cc3c[nH]cn3)c2)O1
InChIKey: APQJKSFOISLQFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 283.38, ALogP 3.33, HBA 3, HBD 1, PSA 50.27, QED 0.94
Compound (SMILES): c1ccc(C[C@@H]2COC(c3cccc(Cc4c[nH]cn4)c3)=N2)cc1
InChIKey: CMXALEKLGZDBSD-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.39, ALogP 3.39, HBA 3, HBD 1, PSA 50.27, QED 0.78
Compound (SMILES): CCCCCCC(=O)NNc1ccccc1C
InChIKey: YHCZXYOUQUJSAY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 234.34, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Cc1ccccc1NNC(=O)CCC(C)C
InChIKey: JVDABQIKZNAORT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 220.32, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cc1ccccc1NNC(=O)C1CCCCC1
InChIKey: VDPHFPMYRKQGJS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 232.33, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1ccccc1NNC(=O)C1(C)CCCCC1
InChIKey: JWCPNGHLMPZESN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 246.35, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccccc1NNC(=O)CC1CCCCC1
InChIKey: ZCGFCSJOZIHFKU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 246.35, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccccc1NNC(=O)C1CCCCCC1
InChIKey: VOFZFMCNZAIKCO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 246.35, ALogP 3.41, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1ccccc1NNC(=O)C1(c2ccccc2)CCCC1
InChIKey: BOGLLVRKDUUUDG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.4, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: BTXMBHFNWIETNI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UQVNBHWADMNPJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(I)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CCIVUCGOJMDSLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 449.72, ALogP 5.21, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: BIRQMROLZMWVQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.85, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: ZVHDYQKHKNEHDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 353.85, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIKey: KURKEOISCSRDFI-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.47, ALogP 0.8, HBA 7, HBD 3, PSA 128.58, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIKey: HTUSIRLLEGBZGH-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 1.19, HBA 7, HBD 3, PSA 128.58, QED 0.67
Compound (SMILES): CC(C)(O)Cn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: VFEXIBDWVDEXRE-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 1.03, HBA 6, HBD 3, PSA 119.35, QED 0.75
Compound (SMILES): CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GGNIFXBIJCNXCT-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.46, ALogP 1.42, HBA 6, HBD 3, PSA 119.35, QED 0.73
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KMXBOSHQPUWBNW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.44, ALogP 1.86, HBA 6, HBD 4, PSA 141.67, QED 0.23
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CNCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: BDBGKADVAYPDNK-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 570.54, ALogP 3.76, HBA 7, HBD 3, PSA 119.35, QED 0.25
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(CNCCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: YPZFFAQSKANNPU-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 584.57, ALogP 4.15, HBA 7, HBD 3, PSA 119.35, QED 0.18
Compound (SMILES): COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: FDMBTLJSOVSBHD-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 631.6, ALogP 5.32, HBA 8, HBD 1, PSA 91.56, QED 0.13
Compound (SMILES): COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: ZOMSEVOHXDVESY-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 618.03, ALogP 5.82, HBA 7, HBD 1, PSA 82.33, QED 0.13
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: FWSQRSDDLDNXGE-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 617.57, ALogP 5.23, HBA 7, HBD 2, PSA 102.56, QED 0.17
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: DEOLAXKUWDBBIS-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 567.56, ALogP 4.35, HBA 7, HBD 2, PSA 102.56, QED 0.25
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: JELUMXNSIYVRCU-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 627.67, ALogP 3.61, HBA 9, HBD 2, PSA 136.7, QED 0.21
Compound (SMILES): O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: WXJLFSUTNCMCGA-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 604, ALogP 5.73, HBA 6, HBD 2, PSA 93.33, QED 0.17
Compound (SMILES): O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: JULWIPZNVYARKY-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 553.99, ALogP 4.85, HBA 6, HBD 2, PSA 93.33, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O
InChIKey: KUOHOWIMYSEGDM-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 614.1, ALogP 4.12, HBA 8, HBD 2, PSA 127.47, QED 0.23
Compound (SMILES): O=C(OC1CC2CC3CC(C1)N2CC3O)c1c[nH]c2ccccc12
InChIKey: MLWGAEVSWJXOQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 326.4, ALogP 2.31, HBA 4, HBD 2, PSA 65.56, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GWBPFRGXNGPPMF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): Cc1ccccc1NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XWKRTWGGNRLZHX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 284.4, ALogP 3.65, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: REZRVVVEDXZWFQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 300.4, ALogP 3.35, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): Cc1ccc(C)c(NNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: HZJBKOWNWLUHSK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NNc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: MJLKCZVOIRTXLZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 270.38, ALogP 3.35, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NNc1ccccc1F)C12CC3CC(CC(C3)C1)C2
InChIKey: JCMMKGPHKRDZLN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 288.37, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(NNc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: MISBJSARBJEMTI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 288.37, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WXIOFSFWRFRIPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.72, ALogP 5.91, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(O)c(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: IHADCYYSVVNWIT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.82, ALogP 4.45, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1F
InChIKey: VMIACAXLJCXOQZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.84, ALogP 4.75, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): Cn1c(-c2ccc(OC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UPOIRNUSRYYGME-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 379.89, ALogP 5.15, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UXOKGMBZBAXMDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.93, ALogP 6.27, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(I)cc1)NS(=O)(=O)c1ccc(I)cc1
InChIKey: YVDDNQUHTODDIP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 651.24, ALogP 1.03, HBA 6, HBD 4, PSA 141.67, QED 0.19
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HKDOGDQOXPWJEG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 435.43, ALogP 0.1, HBA 6, HBD 4, PSA 141.67, QED 0.34
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: IOKFKKPJNRYPSH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 557.24, ALogP 1.34, HBA 6, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: WBWFDDZAXKMHEG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.45, ALogP -0.18, HBA 6, HBD 4, PSA 141.67, QED 0.36
Compound (SMILES): CCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1
InChIKey: YSPBHPREQBXDKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist at human CB1 receptor expressed in SF9 cells assessed as decrease in GTPgammaS level
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.89, ALogP 3.53, HBA 6, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): CC(C)C(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: AWWGUVKCDIOPIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist at human CB1 receptor expressed in SF9 cells assessed as decrease in GTPgammaS level
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 503.96, ALogP 5.62, HBA 5, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-WEAPTXNRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-ZJWBFHOUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: MFUAEIOTKOVDAO-QBYKQQEBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: XDOJMSWIEDHLDH-QBYKQQEBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 32360 nM (pChEMBL 4.489999771118164)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: GSNIWLBCMYPWGD-DUZWKJOOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.75, ALogP 3.67, HBA 6, HBD 4, PSA 110.77, QED 0.34
Compound (SMILES): CC(=O)O.CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
InChIKey: UOSCNFXHFQGTSW-XCCPJCIBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 586.84, ALogP 4.94, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: IQMFFQDGMPOQDR-CLSOAGJSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1.Cl
InChIKey: RMDHRMNJNQHDMF-PEADMDKFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 47860 nM (pChEMBL 4.320000171661377)
Descriptors: MW 474.63, ALogP 1.97, HBA 6, HBD 4, PSA 110.77, QED 0.42
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: MVNXUQXYYCTRQV-RGJHRIFYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: QOSAABGGKPWLBK-RGJHRIFYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.72, ALogP 3.48, HBA 6, HBD 3, PSA 103.67, QED 0.28
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: XPXCMSURWXUQCD-DMCZFVKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: NJBBCELIPVNAQQ-VYVVXECBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): O=C(NNc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BHOWIDMCXQDEDF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 288.37, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(NNc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: MRUZONZFWMDWAL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 304.82, ALogP 4, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(NNc1cccc(Cl)c1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: SIZSAXHDKYUPLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 339.27, ALogP 4.65, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NNc1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: ONRURMYURNEGTK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.27, ALogP 4.65, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NNc1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: FRXNPXJZSLQKDU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 271.36, ALogP 2.74, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(NNc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: VHWUIFXTNWIXCL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 271.36, ALogP 2.74, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: FXLJWOWLNCXDCJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.93, ALogP 6.27, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(F)cc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VCTHRPMMDKRYPK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 417.92, ALogP 6.41, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(Cc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UJHFTEDLBITHDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.95, ALogP 6.2, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(C(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NYCVQZBNPJYEDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.94, ALogP 5.9, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(OC)cc2)C(=O)NO)cc1
InChIKey: ZUAZPXLMAVHRDA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.5, ALogP -0.17, HBA 8, HBD 4, PSA 160.13, QED 0.28
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BCGORVDYJLTYKW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 489.44, ALogP -0.37, HBA 10, HBD 4, PSA 227.95, QED 0.19
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPKIDRAXEHHNGA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.34, ALogP 1.12, HBA 6, HBD 4, PSA 141.67, QED 0.34
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-IRROGDNISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-PHTWQSKTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: STVPNNWNBWFITL-UKILVPOCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: DQIGOMGFXAMGLH-ITOBZAKTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): O=C(NNc1cccc2cnccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: SOSMQJCJZJZIFO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.42, ALogP 3.89, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: ZQKFSJQXALUJCS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 321.42, ALogP 3.89, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(NNc1cccc2nc(Cl)ccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: ROUFTXDQIIVIBB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 355.87, ALogP 4.55, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC1C3)C2
InChIKey: RGOLTNUONPPPTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.4, ALogP 3.5, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NNc1cccc2ncccc12
InChIKey: QTVKEAVSBKUYCG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.45, ALogP 4.28, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(Oc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NOBNEGOCMCJSIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 415.92, ALogP 6.4, HBA 4, HBD 0, PSA 39.94, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HYLCZNXUPJNYNR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 389.89, ALogP 4.79, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DLCWGHYEPISYHV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.37, ALogP 6.93, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): Cn1c(-c2ccc(-n3cccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JPLLVYRQKLXUGS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 388.9, ALogP 5.4, HBA 4, HBD 0, PSA 35.64, QED 0.47
Compound (SMILES): Cn1c(-c2ccc(-c3nccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UVSPAWUXRFWMOR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta HSD1 by SPA assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.94, ALogP 5.73, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: LHLGUOHREUTYTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 397.48, ALogP 4.04, HBA 6, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): Cc1ccn(CCC2CCCC2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: UGOPZRICVJBSEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.45, ALogP 3.93, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): Cc1ccn(-c2ccccc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: LHHCZOUDWJLWHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 3.34, HBA 5, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(C(C)(C)C)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: OLGFKJJJBLWTNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.48, ALogP 4.64, HBA 5, HBD 1, PSA 73.8, QED 0.55