lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)N1CCC2(C1)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C
InChIKey: YFDRGSHEQWSMNA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.42, ALogP 1.98, HBA 6, HBD 2, PSA 99.94, QED 0.84
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)Nc3ccccc3)C1)N2
InChIKey: JNNLXBXGFGCWEI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.47, ALogP 3.48, HBA 6, HBD 2, PSA 99.94, QED 0.66
Compound (SMILES): c1ccc2c(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]nc2c1
InChIKey: UIHIQWWXLGHZAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 2, PSA 62.41, QED 0.76
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-UCFFOFKASA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-KKFHFHRHSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): CCOc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-VTBWFHPJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-DUSLRRAJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): C=Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HHOFEOWBKYQOPC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.46, ALogP 3.41, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): C#Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZWQVDURIYFGIDM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.44, ALogP 2.75, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): CCOc1cc(OCC)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UXQFXLBBPPHNHB-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.41, ALogP 3.01, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: CVVVPWCOCJSPHV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.47, ALogP 3.16, HBA 6, HBD 4, PSA 126.89, QED 0.37
Compound (SMILES): CCOc1cc(O[C@H]2CC[C@H](O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: DEGRHQBKZOASMX-MKAMJTKASA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.5, ALogP 3.29, HBA 6, HBD 5, PSA 137.89, QED 0.31
Compound (SMILES): CCc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYPLUXKPUNFOLX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.48, ALogP 3.33, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-QFBILLFUSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): CCOc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYXDQJCUFNEXCT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.58, ALogP 2.41, HBA 7, HBD 4, PSA 155.04, QED 0.29
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: OVMVSMLTWVJHCN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.52, ALogP 3.08, HBA 6, HBD 4, PSA 120.9, QED 0.36
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: MMBMCZFUAWRURS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.48, ALogP 4.19, HBA 5, HBD 4, PSA 117.66, QED 0.29
Compound (SMILES): CCOc1cc(-c2ccccc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HCKRPPGEUVWKLE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 4, PSA 108.43, QED 0.34
Compound (SMILES): CCOc1cc(-c2cccnc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: BIORCEZFBREAOO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.44, ALogP 3.67, HBA 5, HBD 4, PSA 121.32, QED 0.34
Compound (SMILES): NC1=Nc2c(ccc(F)c2F)[C@H]2CCC[C@@H]12
InChIKey: CXBOTECYGADDIW-HTRCEHHLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 222.24, ALogP 2.85, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): NC1=Nc2c(F)cccc2[C@H]2CCC[C@@H]12
InChIKey: SUFZLMUEGUJHMD-VXNVDRBHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
InChIKey: KJTYQAYFNWYLFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 3.82, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): COc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21
InChIKey: QMFPTHVBZVFIAF-MWLCHTKSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 216.28, ALogP 2.58, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3cc(Br)cs3)nc2-c2ccncc2)cc1
InChIKey: LCOSXCCYCLEMRH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.28, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CCCCOc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)c(OCCCC)c1
InChIKey: YLUJPFVZUCEFOW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 476.02, ALogP 7.82, HBA 4, HBD 1, PSA 60.03, QED 0.22
Compound (SMILES): CCCOc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)c(OCCC)c1
InChIKey: ZFXJKZPUDLCSGS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.97, ALogP 7.04, HBA 4, HBD 1, PSA 60.03, QED 0.3
Compound (SMILES): CCCCOc1ccccc1-c1[nH]c(-c2ccc(Cl)cc2)nc1-c1ccncc1
InChIKey: KBYZHMCBYCBXMV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 403.91, ALogP 6.64, HBA 3, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: GIRVZKMQGSXZKT-YFHOEESVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 249.29, ALogP 2.41, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: HPWOLXYBUKCLAI-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 322.41, ALogP 1.72, HBA 4, HBD 3, PSA 101.65, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1F
InChIKey: HKAVEMLHBNPBSZ-PTTOYHQWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.63, ALogP 4.83, HBA 4, HBD 2, PSA 85.23, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1
InChIKey: OFRYPJSVIVBOHV-WSABRRFESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 484.64, ALogP 4.7, HBA 4, HBD 2, PSA 85.23, QED 0.56
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccccc2CO)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: QZECKERBZPCVOV-GVODCENMSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 598.62, ALogP 8.93, HBA 5, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccccc2C(O)(C(F)(F)F)C(F)(F)F)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: PTQNWRHPFTVLJE-PVOYRIJTSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 734.61, ALogP 10.75, HBA 5, HBD 2, PSA 70.42, QED 0.14
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccc(C3(O)CCC3)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: MHHBMEJREHQZQU-LUHYECIISA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 638.68, ALogP 9.81, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2cccc(C3(O)CCC3)c2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: KEGQUGIJAFPXHO-LNYWEAQCSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 638.68, ALogP 9.81, HBA 5, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): CCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: IMOUHFRGKOFIDS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.67, ALogP 4.92, HBA 7, HBD 1, PSA 89.77, QED 0.18
Compound (SMILES): Cc1ccsc1/C=C/C(=O)c1ccccn1
InChIKey: XAOXFTNWPLQFDF-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.3, ALogP 3.35, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccn1)c1ccco1
InChIKey: MZNSPBQAXMYNKW-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): CCCCc1nn(-c2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GPZUZXGXTKUFKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.56, ALogP 4.58, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): CCCCc1nn(-c2ccccc2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JJJKSURHGDYLPI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 481.56, ALogP 4.28, HBA 8, HBD 1, PSA 103.51, QED 0.34
Compound (SMILES): CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CXQZPZXQSZNCKT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 496.53, ALogP 4.18, HBA 9, HBD 1, PSA 137.42, QED 0.24
Compound (SMILES): CCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: GBWOSXZUTXXXQF-FLIBITNWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 263.32, ALogP 2.8, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NTROKKRQHRCHDH-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 3.01, HBA 4, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CN(C)/N=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: VZTWYAFKHYFVBJ-RDRPBHBLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.54, ALogP 5.72, HBA 4, HBD 0, PSA 33.42, QED 0.3
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: DPZKWNQLRZDLKI-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.5, ALogP 2.94, HBA 4, HBD 3, PSA 101.65, QED 0.45
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)O)cc1
InChIKey: TXKSNDYANGEZPV-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.53, ALogP 3.33, HBA 4, HBD 3, PSA 101.65, QED 0.41
Compound (SMILES): O=c1nc(SCc2ccc(F)c(F)c2)n(CCc2ccccc2)cc1Cc1cncnc1
InChIKey: QYEBSARKILPDPH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.51, ALogP 4.44, HBA 6, HBD 0, PSA 60.67, QED 0.29
Compound (SMILES): O=c1nc(SCc2ccc(F)cc2)n(CCc2ccccc2)cc1Cc1cncnc1
InChIKey: GUEFZVCGOXZPCS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.52, ALogP 4.3, HBA 6, HBD 0, PSA 60.67, QED 0.31
Compound (SMILES): CC(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1
InChIKey: PIXRONAZKMZTPE-REAKQFRHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.63, ALogP 4.94, HBA 4, HBD 1, PSA 73.2, QED 0.46
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(F)c2)c1
InChIKey: XIHSMJLUOGBNQP-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C(C)C)cc1)N2
InChIKey: CANHDSFHJWZGEY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 285.43, ALogP 4.01, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccco1
InChIKey: CJSUJEFIWCHVLJ-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 188.18, ALogP 2.77, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): I/C=C\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MVOKEKQSURFUIZ-GHXNOFRVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit the neurotransmitter dopamine-DA reuptake system using [3H]dopamine as radioligand
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.38, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): O/N=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: PJOLPYOKIFEAAE-JVWAILMASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.47, ALogP 5.64, HBA 4, HBD 1, PSA 50.41, QED 0.27
Compound (SMILES): CN/N=C/c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: OXYGHOVOFMKTCH-STBIYBPSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.51, ALogP 5.38, HBA 4, HBD 1, PSA 42.21, QED 0.35
Compound (SMILES): Fc1ccc(-n2nc(/C=N/c3ccccc3)c3c2C(Cc2cccc4ccccc24)CCC3)cc1
InChIKey: DSVWTNKJEBTDRR-QNKGDIEWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 459.57, ALogP 7.58, HBA 3, HBD 0, PSA 30.18, QED 0.25
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C(CC)CC)cc1)N2
InChIKey: XRABBHXHIQAWAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.49, ALogP 4.79, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccs1
InChIKey: VSMJEICCLQDYQR-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 204.25, ALogP 3.24, HBA 3, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cccs1
InChIKey: BLXLKHPDMGGTDQ-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 220.32, ALogP 3.71, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC1NCC(O)C1O
InChIKey: MUXHUWTVFOHVKD-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 117.15, ALogP -1.3, HBA 3, HBD 3, PSA 52.49, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccc1
InChIKey: VLDDOTFTMZJIEM-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 214.29, ALogP 3.64, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CNC1=Nc2ccccc2[C@H]2CCC[C@@H]12
InChIKey: PVMORZLJCFBESW-MWLCHTKSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.28, ALogP 2.83, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): ONC1=Nc2ccccc2[C@H]2CCC[C@@H]12
InChIKey: PONJDAVGZDCHRI-PSASIEDQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 2.59, HBA 3, HBD 2, PSA 44.62, QED 0.63
Compound (SMILES): I/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MVOKEKQSURFUIZ-KPKJPENVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit the neurotransmitter dopamine-DA reuptake system using [3H]dopamine as radioligand
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.38, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): NC1=Nc2ccccc2[C@H]2CCCCC[C@@H]12
InChIKey: OUOBLOUCARQNLR-ZYHUDNBSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 214.31, ALogP 3.35, HBA 2, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): NC1=Nc2ccccc2[C@H]2CCCC[C@@H]12
InChIKey: ADDAYVHHNADXTI-MWLCHTKSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 200.28, ALogP 2.96, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2cc(S(N)(=O)=O)sc2c1
InChIKey: HZVSCDJHHKVGGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Concentration of inhibitor required to reduce the rate of carbonic anhydrase II catalyzed CO2 hydration by 50%. 
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.4, ALogP 2.5, HBA 5, HBD 1, PSA 86.46, QED 0.68
Compound (SMILES): C=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: MENRXMOUTZNDEC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.48, ALogP 6.47, HBA 2, HBD 0, PSA 17.82, QED 0.4
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: VQVJJJRTOWZMLN-NJKJEVGOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3374.7
Compound (SMILES): OC1CNC[C@@H](O)[C@@H]1O
InChIKey: RMCNETIHECSPMZ-DEOSMSJNSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc3ccccc23)c1
InChIKey: XUHIHEJRUJFQPX-JEIPZWNWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.02, ALogP 5.74, HBA 8, HBD 2, PSA 132.08, QED 0.16
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CCC(N)CC(=O)O)O[C@]13C2
InChIKey: PGEVRKTYMWMTTE-RLNQVHQUSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.19
Compound (SMILES): CNC(=O)CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: RDVHTKUNLQJSNG-JHXUIPSISA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.26
Compound (SMILES): CC(=O)OC(OC(C)=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: OLEKFRBBSDIQAW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 486.54, ALogP 5.95, HBA 6, HBD 0, PSA 70.42, QED 0.25
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2F)c1
InChIKey: BKUKMQLXHBPECK-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CCN(CC)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: ZAWVMZDPUHFMMS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.58, ALogP 6.31, HBA 3, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): CCC(O)c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: NTFDOHUTBGQNQM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.52, ALogP 6.27, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): O=C(CCCCCCCSc1ncc(Cc2cncnc2)c(O)n1)c1ccc(Cl)cc1
InChIKey: ZSDGQWZLHZOIFR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 1, PSA 88.86, QED 0.17
Compound (SMILES): CC(O)c1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: VUGWJNFNAADKDN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 400.5, ALogP 5.88, HBA 3, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): O=C(O)CC1(CS[C@H](CCc2ccc(C(F)(F)F)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
InChIKey: FOERRCYLHSJHPT-JHEAYKPVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 636.59, ALogP 10.45, HBA 4, HBD 1, PSA 50.19, QED 0.18
Compound (SMILES): O=c1nc(SCc2ccccc2)n(Cc2cccs2)cc1Cc1cncnc1
InChIKey: WJAWKICOKTUQDV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.54, ALogP 4.03, HBA 7, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): O=c1nc(SCc2ccccc2)n(Cc2ccco2)cc1Cc1cncnc1
InChIKey: YFHQXRYXFCXXQB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.47, ALogP 3.56, HBA 7, HBD 0, PSA 73.81, QED 0.35
Compound (SMILES): NC1=Nc2cc([N+](=O)[O-])ccc2[C@H]2CCC[C@@H]12
InChIKey: WQTRMDXJCJBMSG-PSASIEDQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 231.25, ALogP 2.48, HBA 4, HBD 1, PSA 81.52, QED 0.6
Compound (SMILES): NC1=Nc2ccccc2[C@H]2COC[C@@H]12
InChIKey: MYAOQNACYBVKOD-RKDXNWHRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 47.61, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: BIFBTDYKRCRVRC-VHSXEESVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 200.28, ALogP 2.88, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccccn1
InChIKey: XYESCZMPXGBLQS-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): CC(C)(C)N1CC(COc2ccc3cc(S(N)(=O)=O)sc3c2)OC1=O
InChIKey: HEHIPOFBOLMAIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.48, ALogP 2.55, HBA 6, HBD 1, PSA 98.93, QED 0.87
Compound (SMILES): c1ccc(CCCNCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: RVOPIBKTACJLBU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit the neurotransmitter dopamine-DA reuptake system using [3H]dopamine as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.58, ALogP 4.99, HBA 3, HBD 2, PSA 33.29, QED 0.37
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(COc2ccc3sc(Cl)c(Cl)c3n2)c1
InChIKey: BSPOMGCNKIJSIE-XMMPIXPASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 630.66, ALogP 9.07, HBA 6, HBD 2, PSA 79.65, QED 0.15
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(CCc2ccc3sc(Cl)c(Cl)c3n2)c1
InChIKey: NGIBWHCRTISQMK-AREMUKBSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 628.69, ALogP 9.28, HBA 5, HBD 2, PSA 70.42, QED 0.15
Compound (SMILES): CN(CCCc1ccccc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DXNDRYLYGFMZSC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit the neurotransmitter dopamine-DA reuptake system using [3H]dopamine as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.59, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.34
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: FZNAHMCHZCQZQS-XFFFQUFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 3397.74
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: CFAZBYUVDNHVPR-QSYGZYCESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 3282.6
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: ZAEWNVLHJIPMOU-IXNLUFIJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 3211.53
Compound (SMILES): Fc1ccc(-n2nc(C3OCCO3)c3c2C(Cc2cccc4ccccc24)CCC3)cc1
InChIKey: PYOSGOFNTIDPGD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.51, ALogP 5.87, HBA 4, HBD 0, PSA 36.28, QED 0.41
Compound (SMILES): O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccc(F)cc1
InChIKey: UHRJNFAUJIYDCS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.38, ALogP 4.63, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)C(F)(F)F)O[C@]13C2
InChIKey: AGCVSCGKRJZOKJ-ULLNTPICSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 412.24
Compound (SMILES): NS(=O)(=O)c1cc2ccc(OS(=O)(=O)[O-])cc2s1.[Na+]
InChIKey: YLSJMHLEJNNCFC-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 309.35, ALogP 0.73, HBA 6, HBD 2, PSA 123.76, QED 0.81
Compound (SMILES): CN(C)C(=O)Oc1ccc2sc(S(N)(=O)=O)cc2c1
InChIKey: FZJOUXBMUBKSNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.36, ALogP 1.61, HBA 5, HBD 1, PSA 89.7, QED 0.91
Compound (SMILES): Cc1oc(C2NCC(O)C2O)cc1C(=O)OC(C)C
InChIKey: WUHCEDIWTMBUQC-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against alpha-L-Fucosidase of bovine epididymis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.3, ALogP 0.52, HBA 6, HBD 3, PSA 91.93, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCNCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: GXTFRBHYDBALAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit the neurotransmitter dopamine-DA reuptake system using [3H]dopamine as radioligand
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.54, ALogP 4.88, HBA 3, HBD 2, PSA 33.29, QED 0.38
Compound (SMILES): O=c1nc(SCc2ccccc2)n(CCc2ccccc2)cc1Cc1cncnc1
InChIKey: OCCFEMPCRBDQAJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.53, ALogP 4.16, HBA 6, HBD 0, PSA 60.67, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1CN[C@@H]1C(=O)O
InChIKey: FQUPICCTRPWMDZ-UCORVYFPSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Compound was tested in vitro for binding affinity against Ionotropic glutamate receptor kainate using [3H]kainate as the radioligand.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): COCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1
InChIKey: FVCKIIMWPGLEFX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.46, ALogP 2.56, HBA 7, HBD 0, PSA 69.9, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1cccs1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: UTNNZWWKLIJITH-LOSJGSFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 453.63, ALogP 6.29, HBA 6, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(C)c2)c1
InChIKey: VNNVOYRMHLWWGK-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): O=Cc1nn(-c2cccc(Cl)c2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: XJFXCIORBMBQPR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.91, ALogP 6.15, HBA 3, HBD 0, PSA 34.89, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)CCc2ccccc2)c1
InChIKey: RLEJHLSMYJWTRJ-ZQHSETAFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 439.95, ALogP 4.06, HBA 7, HBD 3, PSA 126.01, QED 0.34
Compound (SMILES): CCCCCCCC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: VSDCLJARVCUIOK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.67, ALogP 8.23, HBA 4, HBD 0, PSA 44.12, QED 0.15
Compound (SMILES): CCOC(=O)OCc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: FWWYIMUZFVHATP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.53, ALogP 6.5, HBA 5, HBD 0, PSA 53.35, QED 0.31
Compound (SMILES): CCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: GGLXOTJVDMBHJY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.64, ALogP 4.53, HBA 7, HBD 1, PSA 89.77, QED 0.2
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: GVEWBUJRQFIULE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.57, ALogP 3.42, HBA 6, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CCOC(=O)n1c2ccccc2c(=O)n1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FWRZTTGLYSGBCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.61, ALogP 4.02, HBA 9, HBD 0, PSA 72.6, QED 0.37