lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCORSQTXEMWYOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.58, ALogP 6.79, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO
InChIKey: FIMYEORZUZGRFU-TVYVBBRWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.4, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): C#C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: MDNXEWRQQBRWRA-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase M184V mutant assessed as incorporation of 4-EdTMP by burst assay using RNA/DNA Primer/Template combination
Measurement: Kd = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 488.18, ALogP -0.35, HBA 10, HBD 5, PSA 223.91, QED 0.18
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2c1=O.[Na+]
InChIKey: LOGHIOFTXJWNRY-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc2cccnc2c1)NCCCCCC(=O)NO
InChIKey: IXKLILPHPNZHNB-CSKARUKUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.38, ALogP 2.43, HBA 4, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-HNNXBMFYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 adrenoceptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: PBDMWGSHTOZGOM-HNNXBMFYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 adrenoceptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.46, ALogP 2.22, HBA 5, HBD 4, PSA 99.37, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: OGBMKVWORPGQRR-UMXFMPSGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTHR1 expressed in HKRKB7 cells assessed as accumulation of intracellular cAMP after 20 mins by enzyme immunoassay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 4117.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)nc2n(C)c1=O
InChIKey: YSTDMWZJVOJXPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.1, ALogP 3.4, HBA 10, HBD 1, PSA 118.35, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)cc2n(C)c1=O
InChIKey: DLDXAAWYBLTTEM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 400.44, ALogP 0.59, HBA 7, HBD 3, PSA 118.35, QED 0.51
Compound (SMILES): O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO
InChIKey: UYZBNNODRNHVBB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 350.42, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1cc(OC)c(OC)cc12
InChIKey: CNIYMXQGMPAJOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.9, ALogP 5.46, HBA 5, HBD 2, PSA 80.78, QED 0.39
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: VFNRZHHIOIJKGR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cells assessed as PGE2 production preincubated for 10 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.83, ALogP 5.6, HBA 4, HBD 3, PSA 74.35, QED 0.4
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UNDGVXYIMIZWAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human whole blood assessed as LTB4 formation after 10 mins by intact cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4ccccc4)CC3)cc12
InChIKey: MIUCZFWBCFZKEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 525.66, ALogP 3.56, HBA 6, HBD 3, PSA 106.25, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: WCNLWPYBWVTRQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 494.58, ALogP 1.61, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: GSATYLREJDABHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: XGGZNUZGXSDCLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO
InChIKey: MMHPCBFDYDBBIL-SOFGYWHQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 328.77, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
InChIKey: YCLREGRRHGLOAK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20° C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H to NAD(P)+ at 340 nm (Figure US10071965-20180911-P00001=6220 M−1 cm−1). For saFabI, the reaction mixture was identical to that described previously for progress curve experiments (Schiebel et al. (2012). Structure 20:802-13). For ecFabI, the final reaction mixture contained ecFabI (75 nM), trans-2-butenoyl-CoA (800 μM; Sigma and Advent Bio), NADH (300 μM; Sigma), NAD+ (400 μM; Sigma), and inhibitor (2 v/v % DMSO) in 50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 8 v/v % glycerol. For InhA, the final reaction mixture contained InhA (100 nM), trans-2-octenoyl-CoA (200 μM), NADH (250 μM), NAD+ (200 μM), and inhibitor (2 v/v % DMSO) in 30 mM PIPES, pH 6.8, 150 mM NaCl, 1 mM EDTA, 8 v/v % glycerol. The resulting curves were fit to the Morrison and Walsh integrated rate equation (Equation 1) (Morrison et al.
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 340.45, ALogP 3.47, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: UHAYSTCWGQPHKI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: PQKLMAZXCPRECG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(F)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: FNNNPQJKSPSKKV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.39, ALogP 4.93, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Br)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: MYKRTAFWBNRYFO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.29, ALogP 5.56, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JQZJACVYMPKVDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DRQZZNDGMBNKEV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: AQZAJVBRYMBFPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: XTTKWTJWEDQVCT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.595 nM (pChEMBL 9.220000267028809)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)NCCc1ccccc1)NO
InChIKey: CYDOMFOKDNLFNL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.38, ALogP 2.19, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(OC)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: SWHYAZMYXGCWNU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.42, ALogP 4.8, HBA 4, HBD 2, PSA 71.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: ICMUBHJJQVALPP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: GLENVIZFDNPZHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: BUGBHBGTCARRNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PGUVAKMIEAFDEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: YEKKMADDWOJWLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: RHBLXAUMNGSRMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: UUDWOTHIXFRLKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DXXSLNCEWQRJBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): CCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: ZCQGLIFMOHCDGN-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Displacement of N-terminal FAM labeled cTNI switch peptide probe from human full length cardiac troponin C in presence of CaCl2 by fluorescence polarization assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 293.45, ALogP 2.81, HBA 3, HBD 3, PSA 66.48, QED 0.55
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: BGRKVIAGBNUFJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.6, ALogP 1.91, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PZBIUBHFZVPFEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.858 nM (pChEMBL 9.069999694824219)
Descriptors: MW 522.63, ALogP 2.3, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OIWHCIKNHXITSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 524.6, ALogP 1.61, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JRKZOGRRHIRUCN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 538.63, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: ODKIIRGGBWEQPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 538.59, ALogP 1.34, HBA 9, HBD 2, PSA 142.62, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: LKQSGKOYMDGWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 552.61, ALogP 1.73, HBA 9, HBD 2, PSA 142.62, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGZOXZPZHVOXQB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): CC(=O)c1c(O)ccc2ccc(=O)oc12
InChIKey: XWYMACPLPPQCHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1c[nH]c2ccccc12
InChIKey: FJJRVJOTLKWVLC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c12
InChIKey: XGLISBDQVHVZBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: DLYJSXYMPVWHJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): C#CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: WVZOHGLIFIHKRP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 0.473 nM (pChEMBL 9.319999694824219)
Descriptors: MW 524.99, ALogP 1.88, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: HJXIYSAOVDGJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 510.58, ALogP 1.62, HBA 8, HBD 2, PSA 133.39, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1cccnc1
InChIKey: REGWEYNSZPBUMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 254.25, ALogP 0.69, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: YOEBEGRTAQZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.6, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: LXOGAZPEZNPKKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 508.6, ALogP 1.65, HBA 7, HBD 2, PSA 124.16, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: UOSGXUGKZYRNKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 522.63, ALogP 2.04, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: JKBIJOCWXVYBKY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 403.46, ALogP 1.27, HBA 6, HBD 2, PSA 120.92, QED 0.68
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: CXBCJNQNUZOTQH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.24, ALogP 2.66, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: IXOAENMOEOORFC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 417.49, ALogP 1.66, HBA 6, HBD 2, PSA 120.92, QED 0.65
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: XBLGRIMBLMBXMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 522.63, ALogP 2.43, HBA 7, HBD 3, PSA 132.95, QED 0.33
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 7206 nM (pChEMBL 5.139999866485596)
Descriptors: MW 176.18, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XWLZBINXCDQAQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.48, ALogP 7.06, HBA 4, HBD 0, PSA 37.71, QED 0.34
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3CC(F)(F)F)CC1
InChIKey: LBUFUUDCYSRUFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.57, ALogP 3.33, HBA 6, HBD 0, PSA 71.85, QED 0.63
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: JIICXUFVDPUSGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.52, ALogP 4.07, HBA 5, HBD 0, PSA 46.94, QED 0.67
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: NALLSZVAKUVBSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.49, ALogP 2.92, HBA 6, HBD 0, PSA 56.17, QED 0.68
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1
InChIKey: LBPSWVGVKWEHLP-IWHLBADBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 526.14, ALogP 5.46, HBA 4, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1cn(CCCN(C)C)c2ccccc12
InChIKey: MYIMRONQBLZJFI-DYTRJAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.59, ALogP 4.98, HBA 4, HBD 1, PSA 61.06, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): CCC#CCOc1cc(COc2ccccc2C(F)(F)F)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JHRKYWUIHPQPLT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: JPEYVXVKOZZIGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor by filtration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 537.08, ALogP 7.2, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CCC#CCOc1cc(COc2ccc(Cl)cc2C)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HWWFJGCGTRFFHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.1, ALogP 7.51, HBA 5, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): CC(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: KDLLHJVVUKOKAC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.54, ALogP 4, HBA 6, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: KSWYJUIFHPSZOL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.56, ALogP 4.17, HBA 6, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): OC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc45)CC3)nc2)CC1
InChIKey: VTOXWJFHHUSEIN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 437.55, ALogP 3.92, HBA 6, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CC(O)(CO)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: WMJOBCUAFQWMLG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from human Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.56, ALogP 3.14, HBA 7, HBD 2, PSA 85.61, QED 0.46
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: IUTAFCQVIUFADT-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 380.46, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: LNOMZGGJGBXFOZ-RTWAWAEBSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 440.57, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: JXGJTODYQBRZDL-RTIVMORXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 454.59, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: JFVOIMDJWFZWKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by GTPgamma[35S] binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.49, ALogP 3.68, HBA 5, HBD 0, PSA 46.94, QED 0.7
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc43)CC2)Oc2ccccc21
InChIKey: MYJOBXPUJPRQLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.46, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4CC3)CC2)Oc2ccccc21
InChIKey: FZSIIVFTLMHKAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.14, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@@H]3CC[C@@H](c4ccccc4)C3)CC1)O2
InChIKey: KMQZBSVCYFOFTL-WOJBJXKFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.6, ALogP 3.94, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 399.5, ALogP 5.55, HBA 4, HBD 3, PSA 84.97, QED 0.39
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cn2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: IVGXYCULZLFXDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.62, ALogP 6.97, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N(C)C)cc1
InChIKey: IJCRJKKXFRMQMS-JTSKRJEESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 614.71, ALogP 4.4, HBA 6, HBD 3, PSA 124.68, QED 0.36
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)cc1
InChIKey: MTDYVNQACUIUTG-CYFREDJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 640.75, ALogP 4.93, HBA 6, HBD 3, PSA 124.68, QED 0.33
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1
InChIKey: UBMZFOKSEREKFV-MBSDFSHPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 626.72, ALogP 4.54, HBA 6, HBD 3, PSA 124.68, QED 0.35
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCOCC2)cc1
InChIKey: UEDLRNHOFXVQJC-CYFREDJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 656.75, ALogP 4.17, HBA 7, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LFPCXKIHMSUMPT-CDXJDZJCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 543.63, ALogP 3.24, HBA 6, HBD 3, PSA 118.36, QED 0.44
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: HQJKXXCKVVSSKL-HOKHCIIBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 599.74, ALogP 4.62, HBA 6, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): c1ccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)nc1
InChIKey: HVCKRXNCZNJASA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 4493 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccc(-c3ccncc3)cc21
InChIKey: IQOLDUIYVMZEKG-VWNXMTODSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2cccnc21
InChIKey: OORIVESIQGRNJV-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.44, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(O)c1ncccc1O2
InChIKey: PTFJFPDNCOEVNS-DVKDBIPTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.46, ALogP 3, HBA 4, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ncccc3O2)CC1
InChIKey: NZZBOICLIUBLLK-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 363.46, ALogP 3.51, HBA 3, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1
InChIKey: LHNBMUDCLLPILK-CYFREDJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 642.77, ALogP 5.18, HBA 6, HBD 3, PSA 124.68, QED 0.29
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NC(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SERORCPZNYFBGM-LEEZEASISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 585.71, ALogP 4.28, HBA 6, HBD 3, PSA 104.37, QED 0.36
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: ACJHGTKORBIIDI-NOXFTYBFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 571.69, ALogP 3.85, HBA 6, HBD 2, PSA 95.58, QED 0.44
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: KVNUPZLQKXFWBS-IRLDBZIGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.55, ALogP 4.15, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: RHJMBQWXWMOCDA-IRLDBZIGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.56, ALogP 4.23, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: WHHQPBQWWSSETM-QUCCMNQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 3.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: WCYAHHRDZBUIGB-UXHICEINSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 4.11, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: QYZZTCYPDDNZDI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 375.39, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIKey: TXDIMDCQMFKIQP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.48, ALogP 4.11, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2
InChIKey: RTSHWIRSEUIDML-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.4, ALogP 4.33, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: DZCNPAGZPPBTBP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.83