lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SOPYHFQNBMKJEU-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 715.82, ALogP -0.96, HBA 8, HBD 9, PSA 277.59, QED 0.03
Compound (SMILES): Cc1ccccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: QCWFHRALODUOMA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.32, ALogP 4.58, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1OC(CCC(=O)O)CC2
InChIKey: YWYUQSGYKDEAMJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 539.67, ALogP 5.37, HBA 6, HBD 2, PSA 103.32, QED 0.29
Compound (SMILES): CCCCC1COCCC(N)=N1
InChIKey: YXURWRQCUHZROM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 170.26, ALogP 1.32, HBA 3, HBD 1, PSA 47.61, QED 0.69
Compound (SMILES): CCCCC1CCCCC(N)=N1
InChIKey: LXZWIIJORJEBKG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2Oc2ccccc2)c1Br
InChIKey: CHSJDJZZUJFWQS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.29, ALogP 4.4, HBA 6, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: QKVUBIOLQLJVKI-WJDWOHSUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.42, ALogP 3.41, HBA 3, HBD 3, PSA 91.42, QED 0.71
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: HGMXXGVRUCAMMK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expressing LTB4 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.54, ALogP 4.98, HBA 8, HBD 3, PSA 160.57, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)CCCC3)C(=O)N2
InChIKey: UYARELCPLIZIEQ-GDNBJRDFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.47, ALogP 2.05, HBA 4, HBD 4, PSA 142.35, QED 0.55
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1ccc(-c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1
InChIKey: LYJAOWGZSUOFJC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.46, ALogP 2.39, HBA 7, HBD 5, PSA 145.19, QED 0.35
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(CCC2CNc3ncnc(O)c3C2)cc1)C(=O)O
InChIKey: UCHCGCQTCQNVGW-VYIIXAMBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Tested for the inhibition of trifunctional Glycinamide ribonucleotide formyltransferase isolated from murine L1210 cells.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 428.45, ALogP 1.45, HBA 7, HBD 5, PSA 161.74, QED 0.4
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LFXDKGYPGBYESW-RBUKOAKNSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.49, ALogP 1.05, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): NCCC1COCCC(N)=N1
InChIKey: ZPHRNAHMHZVACD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 157.22, ALogP -0.52, HBA 4, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): CSCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VDEUVZJQPRWULE-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 731.88, ALogP -0.24, HBA 8, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NPVNOTIZHSHLKZ-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 818.36, ALogP 1.12, HBA 8, HBD 10, PSA 282.93, QED 0.03
Compound (SMILES): C[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])[C@@H](C)Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIKey: FYRRTSVQMATNSC-AOOOYVTPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.36, ALogP 3.38, HBA 8, HBD 4, PSA 167.2, QED 0.32
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2
InChIKey: WEEGIHLRCOYVPM-GDNBJRDFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.4, ALogP 3.1, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SQKAQIVUMGJDFA-FIBZEHAKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 952.09, ALogP 1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(I)c1
InChIKey: BXYDCMJPWMOWSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.21, ALogP 1.28, HBA 5, HBD 3, PSA 139.45, QED 0.6
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: MMEPFCPSICZTRG-CXFLKDOESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.66, ALogP 3.51, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC
InChIKey: LUEYTMPPCOCKBX-KWYHTCOPSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.61, ALogP 6.37, HBA 3, HBD 0, PSA 21.59, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AUPOJQYWSLXSAP-CUPIEXAXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 796.33, ALogP 1.5, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: JAXIKFIDJJLTAT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 575.71, ALogP 5.94, HBA 6, HBD 2, PSA 111.3, QED 0.19
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])c(OC)c1
InChIKey: BTYBILKFYYEYRM-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 638.77, ALogP 6.44, HBA 8, HBD 2, PSA 126.53, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJRYSELENYTFKR-BBACVFHCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 775.92, ALogP 1.24, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VLXDEFRTAJLNNA-CUPIEXAXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 761.89, ALogP 0.85, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PJDCKQFLLOIVHJ-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 747.86, ALogP 0.92, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RQIFYTAAHPOYSP-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 729.84, ALogP -0.62, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): C[C@H](Cc1cc(O)c(O)cc1Br)[C@@H](C)Cc1cc(O)c(O)cc1Br
InChIKey: RPWAFUHXMZVHEN-AOOOYVTPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory activity against human platelet 12-lipoxygenase (12-HLO)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.16, ALogP 5.09, HBA 4, HBD 4, PSA 80.92, QED 0.47
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-VFUGHAIPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: CIXKGTRSLSCVMK-ZNMIVQPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 414.5, ALogP 0.69, HBA 6, HBD 5, PSA 145.86, QED 0.34
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: HSBMXZBFFIYWNX-TYZCYBQVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.68, ALogP 3.27, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1
InChIKey: FYRCNOIXUSIORI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.41, ALogP 4.1, HBA 2, HBD 1, PSA 60.16, QED 0.89
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Br
InChIKey: QJSBOZBRPNQYEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.36, ALogP 4.59, HBA 3, HBD 1, PSA 69.39, QED 0.77
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1Br
InChIKey: UDBCPQXVYFZBDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.37, ALogP 5.35, HBA 3, HBD 0, PSA 43.37, QED 0.65
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Cl
InChIKey: BOEJXBGCXOGVPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.9, ALogP 4.48, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: LIXBSOHVZDEEHF-RRXGFBBESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.68, ALogP 2.51, HBA 6, HBD 4, PSA 144.91, QED 0.27
Compound (SMILES): CSc1ccnc(C[S+]([O-])c2nc3cc(OC(C)C)ccc3[nH]2)c1
InChIKey: IJZKZDQFCCDLFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was evaluated for its inhibitory activity towards Protein tyrosine phosphatase of LAR
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(Br)c1
InChIKey: CENRWHQRLXBOHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.21, ALogP 1.44, HBA 5, HBD 3, PSA 139.45, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(F)c1
InChIKey: VEMMNPAJJLEYDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.3, ALogP 0.82, HBA 5, HBD 3, PSA 139.45, QED 0.75
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIKey: UZISLNFABGKCDY-FBLLAGFSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 542.64, ALogP 2.15, HBA 7, HBD 1, PSA 126.92, QED 0.31
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: IJRMOTAUDSEILF-HKUYNNGSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.47, ALogP 1.77, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-JSRAGOMMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: SXQPECMJHHMDFO-DUGYJJFCSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 713.89, ALogP 2.44, HBA 7, HBD 5, PSA 166.17, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PVHMTQKFPXCDJQ-XHPANXIASA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 756.91, ALogP 0.73, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZORPUYWQSMGBV-ZIUUJSQJSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZCWZTFSJLJQLC-UHBCUYOASA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 654.9, ALogP 2.1, HBA 8, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2C[C@@H](O)C1N2C
InChIKey: AFEGPFDFZHEVOA-IOCOHYSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1CN1CCCC1
InChIKey: SRBDHMOWSKFOIL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity for opioid receptor delta sites
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: YSTHUTDINUQVFV-RSYZFUPGSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 582.76, ALogP 0.86, HBA 7, HBD 5, PSA 157.3, QED 0.21
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)CC
InChIKey: YZORPUYWQSMGBV-QZLCNWOESA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC/N=C(\S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: UFJYUSGISGEOOF-QKUYTOGTSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 727.01, ALogP 1.9, HBA 8, HBD 7, PSA 181.69, QED 0.05
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: GNXRLNXFKDAFQU-ABTFIVDISA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 654.83, ALogP 0.79, HBA 9, HBD 5, PSA 183.6, QED 0.15
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: ITFWLAOOLMWNLG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(-c2csc3nc(=O)cc(N)n23)cc1
InChIKey: MLNHYWWTTFZRTB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 2.01, HBA 6, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC1CCCCC1(c1ccccc1)N1CCCCC1
InChIKey: CBVUKHMVMNBFQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum (in vitro)
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-MRXNPFEDSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2[C@@H](O)CC1N2C
InChIKey: LIYDQJCDMBBSPX-IHXHZNKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccs1
InChIKey: WZFJRUZYGPZGFO-DTQAZKPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.43, ALogP 3.95, HBA 6, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1CN1CCCC1
InChIKey: SNEYMUAQCKBVHQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured on opioid receptor delta sites.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCCC1
InChIKey: CFDUQHHQBATUFR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity for opioid receptor delta sites
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.41, ALogP 5.21, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2sccc2C1CN1CCCCC1
InChIKey: AWRJQLFBUIUNHN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity for opioid receptor delta sites
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.52, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: KEPKKUKRTDFXHZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase of Pneumocystis carinii
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): COc1cc(N(C)Cc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: OHFBAALLVAUGLX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 403.87, ALogP 3.11, HBA 8, HBD 2, PSA 108.75, QED 0.65
Compound (SMILES): c1ccc2[nH]ncc2c1
InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 expressed in Escherichia coli or baculovirus-infected insect cells by scintillation proximity assay
Measurement: IC50 > 398107.17 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZRMAXAMITMCTTB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 590.62, ALogP 4.08, HBA 5, HBD 5, PSA 163.61, QED 0.15
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: COMOZYQMQPSLMB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 618.67, ALogP 4.86, HBA 5, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(COCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BRKOQUQULDVEDN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 620.64, ALogP 4.06, HBA 6, HBD 5, PSA 172.84, QED 0.12
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DVBWYFQJLIUTJA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity against matrix metalloprotease-9 (gelatinase-B).
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 708.8, ALogP 6.48, HBA 5, HBD 5, PSA 163.61, QED 0.05
Compound (SMILES): CN1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: WFVKOTYYEOGHGI-FDFHNCONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro potency was measured against human Opioid receptor kappa 1
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 510.6, ALogP -1.35, HBA 7, HBD 6, PSA 165.89, QED 0.28
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(NCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: CSROEJXVRAZBAD-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Binding affinity towards Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.41, ALogP 2, HBA 7, HBD 5, PSA 161.74, QED 0.35
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-WBMJQRKESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2C[C@@H](O)C1N2C
InChIKey: OKISLTVQJOBHIW-DBMMPTTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2[C@@H](O)CC1N2C
InChIKey: DEXKQDBBXIRFMK-IHXHZNKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 293.34, ALogP 1.54, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): c1ccc2[nH]nnc2c1
InChIKey: QRUDEWIWKLJBPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 119.13, ALogP 0.96, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: MVEVPDCVOXJVBD-MISYRCLQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 388.59, ALogP 6.3, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1
InChIKey: ATTHVGBIVYJECI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Receptor binding affinity towards opioid receptor delta
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.35, ALogP 4.76, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Oc1cc2cc(-c3ccncc3)cnc2cc1O
InChIKey: PWPSIWFFYVGDHO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1
InChIKey: XHHIGNSSUDLNQT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration inhibiting Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2[C@@H](O)CC1N2C
InChIKey: NXVJVSJZXNWIHP-LKKSUFESSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(N)CN(CC)CC
InChIKey: UOERQNNPROAOGM-UHFFFAOYSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: Inhibition of secretory PLA2 activity in porcine pancreas using [3H]-oleate labelled membranes at a concentration of 10 uM
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.59, ALogP 5.75, HBA 2, HBD 1, PSA 29.26, QED 0.35
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-BZORQXCASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: OQFHJKZVOALSPV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 280.37, ALogP 4.52, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): CC(C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIKey: XAZQUPBUJONHAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 230.23, ALogP 3.73, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2cccc(C(=O)O)n2)s1
InChIKey: AQULIWLSIITFDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.32, ALogP -0.47, HBA 8, HBD 3, PSA 165.23, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: ABNXKGFLZFSILK-MOPGFXCFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: FIJOQRLYVALYIU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki > 4700 nM (pChEMBL 5.328000068664551)
Descriptors: MW 364.32, ALogP 5.92, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-BLLLJJGKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2cccc(C(=O)O)n2)cc1Cl
InChIKey: GHLLKKRFLKIVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.84, ALogP -0.02, HBA 7, HBD 4, PSA 199.61, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2cccc(C(=O)O)n2)c(Cl)c1Cl
InChIKey: IVKDUEUEOMQWRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 469.28, ALogP 0.63, HBA 7, HBD 4, PSA 199.61, QED 0.49
Compound (SMILES): COc1cc2cc(-c3ccncc3)cnc2cc1OC
InChIKey: GDUOSVIOUNAARR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(Cl)c1
InChIKey: RHIQZEGCJJGTHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 355.76, ALogP 1.33, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCC1
InChIKey: HTWGECPQHCRGFE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity for opioid receptor delta sites
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.38, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): C=CCc1ccc(OC)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: GDCJELDNRAWYTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.39, ALogP 4.83, HBA 2, HBD 0, PSA 18.46, QED 0.68
Compound (SMILES): Clc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: WMECTFBVYBAOOF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): NC(C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR gamma
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR gamma
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CCCc1ccc(O)c(-c2ccc(O)c(CCC)c2)c1
InChIKey: PJBHWFHBOPMXAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.37, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WZBKGWBHAPBSBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 194.19, ALogP -0.73, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIKey: WYIGXCYBDSWIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIKey: GHWHXMPMISUJJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro for inhibitory activity of compound against recombinant Metabotropic glutamate receptor 5 evaluated as inhibition of quisqualate-stimulated phosphoinositide (PI) hydrolysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: PNEHBGJVHOWVCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: OVLMCLBVTLFJPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 326.22, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): N[C@@H](CCCNc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: MVIPWENCUVOQOF-QMMMGPOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.2, HBA 5, HBD 3, PSA 118.49, QED 0.38
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1CN1CCCCC1
InChIKey: FHVYBRJOURPHKM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured on opioid receptor delta sites.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 4.86, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JZNYVCGRZGCBKY-AVKWCDSFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 550.56, ALogP 2.76, HBA 10, HBD 5, PSA 163.65, QED 0.21
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(O)c1)c1ccc(O)cc1
InChIKey: FZNVHMDFJAWXTJ-IVAFLUGOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.51, ALogP 2.15, HBA 10, HBD 7, PSA 185.65, QED 0.19
Compound (SMILES): COc1c(O)cc(C=O)cc1[N+](=O)[O-]
InChIKey: PYLFOUFNUBQBGP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with saturating AdoMet and variable catechol as substrate (Non-competitive inhibition)
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 197.15, ALogP 1.12, HBA 5, HBD 1, PSA 89.67, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(SCCC[C@H](N)C(=O)O)c1
InChIKey: CBTXALVVNCZYTJ-VIFPVBQESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.34, ALogP 2.19, HBA 5, HBD 2, PSA 106.46, QED 0.34