lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC(F)(F)F)cc2)ccc1O
InChIKey: VLVVMISLIIBXHK-AWQFTUOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 354.28, ALogP 3.06, HBA 5, HBD 2, PSA 80.15, QED 0.64
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)cc21
InChIKey: DFQSOVLJNOFZAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.18, ALogP 3.49, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): C[C@@]12CCCCS[C@@H](Cc3ccc(O)cc31)C2N
InChIKey: JMUFDGSVPLYBAQ-ZHDDOTHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 263.41, ALogP 2.82, HBA 3, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CC[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: JIWKGVSQHHRNDQ-NOZJJQNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 219.33, ALogP 2.58, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CC1(C)c2cc(O)ccc2C[C@@H](O)[C@H]1N
InChIKey: QYFQNTJWRHLHDP-GHMZBOCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 207.27, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccn2)s1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: IMKUHYXVQQEXJP-IOWSJCHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.84, ALogP 6.95, HBA 5, HBD 0, PSA 53.51, QED 0.2
Compound (SMILES): CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UZGZLCVPKWOCDZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.19, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC(C)OC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: AAVCUUIPTNJFTD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 508.64, ALogP 3.68, HBA 6, HBD 3, PSA 139.57, QED 0.21
Compound (SMILES): COCCN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: NLRJGIWWTKSOHU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.61, ALogP 3.37, HBA 5, HBD 3, PSA 122.5, QED 0.3
Compound (SMILES): CN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIKey: VWMFXKKXPQTVJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.43, ALogP 3.49, HBA 5, HBD 0, PSA 83.76, QED 0.29
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1
InChIKey: YSANROTYHBNTDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 8 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 337.41, ALogP 2.38, HBA 8, HBD 1, PSA 97.33, QED 0.42
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: BRUGGNNAZKZYBS-UDWIEESQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 326.4, ALogP 3.46, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): Cc1csc2nc(Cc3cccc(NC(=O)c4cccc(NN)c4)c3)oc(=O)c12
InChIKey: VWMAMDFZAVTENG-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.47, ALogP 3.69, HBA 7, HBD 3, PSA 110.25, QED 0.34
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4cccc(NO)c4)cc3)nc(O)c12
InChIKey: MBPQFGXEBOXXAI-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.45, ALogP 4.33, HBA 7, HBD 3, PSA 95.34, QED 0.35
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4ccccc4)cc3)nc(O)c12
InChIKey: CKYSQWCKEZHQOH-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 360.44, ALogP 4.53, HBA 5, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): COC(=O)CN(CCCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: UBDFDWYRZQJHIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.59, ALogP 2.73, HBA 7, HBD 3, PSA 148.8, QED 0.16
Compound (SMILES): CC(C)OC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: PUNDDDCGVFHUGY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 510.62, ALogP 3.12, HBA 7, HBD 3, PSA 148.8, QED 0.2
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCC(O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: GXCDCTCRXPBCGV-WATWFJIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 937.2, ALogP 2.29, HBA 11, HBD 9, PSA 218.89, QED 0.06
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1O
InChIKey: JEZLJEFWKHUIFU-SSDVNMTOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 384.82, ALogP 4.39, HBA 5, HBD 2, PSA 84.06, QED 0.5
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)ccc1O
InChIKey: KESRGBXXKNOHPB-HYARGMPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 346.39, ALogP 3.83, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CC(C)CCn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: RDNPNVCQGXONSL-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 513.49, ALogP 2.91, HBA 6, HBD 5, PSA 170.43, QED 0.2
Compound (SMILES): COc1cccc(SC2c3cccc(O)c3C(=O)c3c(O)cccc32)c1
InChIKey: JPXSVEIHSYRVAU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.42, ALogP 4.53, HBA 5, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CN1CCN(CCCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: PQZDDSNPXGLODE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.51, ALogP 5.67, HBA 7, HBD 1, PSA 62.63, QED 0.28
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCCc1ncc[nH]1
InChIKey: XCSQTRCCSZFEKV-CAHXSHAFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 725.92, ALogP 2.4, HBA 8, HBD 7, PSA 177.34, QED 0.09
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KFGIHCFGDLBYGM-JIWIJYQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 765.98, ALogP 3.04, HBA 8, HBD 7, PSA 168.89, QED 0.08
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)Cc1ccccc1
InChIKey: KFGIHCFGDLBYGM-IQZCXPHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 765.98, ALogP 3.04, HBA 8, HBD 7, PSA 168.89, QED 0.08
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(C(C)C)cc2)ccc1O
InChIKey: XHALGCGPVIDYCD-YBFXNURJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 312.37, ALogP 3.29, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): CC(C)n1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: DNHOZBARQJWCQC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 485.44, ALogP 2.45, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: OOKXWTMZQKFFDB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 585.7, ALogP 6.01, HBA 4, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): O=C1c2c(O)cccc2C(SCC(O)CO)c2cccc(O)c21
InChIKey: OSPVGSCAHAGHKQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.38, ALogP 1.82, HBA 6, HBD 4, PSA 97.99, QED 0.68
Compound (SMILES): CN1CCN(CCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: OJWPICIEUSPJKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.48, ALogP 5.28, HBA 7, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): COC1=CC(=O)c2ccccc2C1=O
InChIKey: OBGBGHKYJAOXRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of recombinant Mycobacterium tuberculosis N-terminal Hi-tagged Rv3588c expressed in Escherichia coli BL21-Al cells measured for 10 secs by m-cresol purple staining based stopped-flow CO2 hydration assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 188.18, ALogP 1.6, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)C=CC2=O
InChIKey: OZUSCVSONBBWOR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 188.18, ALogP 1.64, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)c1ccccc1
InChIKey: QPKRELCYQDFLQW-QZXPXDSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 751.95, ALogP 3.17, HBA 8, HBD 7, PSA 168.89, QED 0.09
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CCC=C(C)C
InChIKey: ATMHMBRPCUZUGJ-WKMIMHNDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Concentration that cause 50 percent inhibition of binding of [14C]-labeled (3S)-oxidosqualene to isolated rat liver oxidosqualene cyclase (OSC) was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.74, ALogP 9.98, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnc3c4ccccc4nc(O)n23)CC1
InChIKey: DUNKRRVDFBTVDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound is evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH- -DPAT in rat brain cortex
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.46, ALogP 2.92, HBA 7, HBD 1, PSA 66.13, QED 0.58
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KIQSTSNVCZPMCH-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.39, ALogP 1.05, HBA 7, HBD 6, PSA 213.52, QED 0.18
Compound (SMILES): COC(=O)CN(CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: LURSNJXNUHFZNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 466.56, ALogP 2.51, HBA 6, HBD 3, PSA 139.57, QED 0.25
Compound (SMILES): CC[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: JIWKGVSQHHRNDQ-TVQRCGJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 219.33, ALogP 2.58, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): COC(=O)CN(CCOc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: TZKFSUVRFHOYSH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 482.56, ALogP 2.34, HBA 7, HBD 3, PSA 148.8, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: XQYMFZQDLBHUEP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.41, ALogP 6.13, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)c(OC)c3)ccc21
InChIKey: BCXBZRRBUCACID-ZVHZXABRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 4.29, HBA 5, HBD 2, PSA 75.85, QED 0.4
Compound (SMILES): COc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)ccc1O
InChIKey: MNGWTRIVKCGHEF-VXLYETTFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 309.33, ALogP 2.65, HBA 4, HBD 3, PSA 86.71, QED 0.51
Compound (SMILES): CC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: GTMXFBOFEJHYRA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.59, ALogP 3.31, HBA 5, HBD 3, PSA 130.34, QED 0.31
Compound (SMILES): N=C(N)c1cccc(N(CCO)CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: XPWYMXHMNSJHQV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.58, ALogP 2.72, HBA 5, HBD 4, PSA 133.5, QED 0.28
Compound (SMILES): O=C1c2c(O)cccc2C(SCCCc2ccccc2)c2cccc(O)c21
InChIKey: DGUPEDMUTXBHMO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.48, ALogP 5.1, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)cc21
InChIKey: GWHOPAUAFXUMEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.38, ALogP 5.49, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COc1ccc(CSC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: ZJBANYOUDWJPMR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.45, ALogP 4.67, HBA 5, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)c1ccccc1
InChIKey: QPKRELCYQDFLQW-IIWFEVDGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 751.95, ALogP 3.17, HBA 8, HBD 7, PSA 168.89, QED 0.09
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)Nc1nc2ccccc2[nH]1
InChIKey: BGTODZAMNVMTGT-NKMQKLKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 747.92, ALogP 3.83, HBA 8, HBD 7, PSA 177.34, QED 0.08
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIKey: GMKQAXFNIGTRDK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.43, ALogP 5.4, HBA 6, HBD 1, PSA 53.4, QED 0.41
Compound (SMILES): ONc1ccccc1
InChIKey: CKRZKMFTZCFYGB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 109.13, ALogP 1.49, HBA 2, HBD 2, PSA 32.26, QED 0.54
Compound (SMILES): CC(=O)c1cccc(NO)c1
InChIKey: QGCIVWDDJYGTQE-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 151.16, ALogP 1.69, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): Cn1c(C(F)(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: GBOHNVFVUQRQNR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 547.33, ALogP 2.37, HBA 6, HBD 5, PSA 170.43, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)c2cccc(NO)c2)cc1
InChIKey: NVQONKVLTFKPCC-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 227.26, ALogP 3.03, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): Cn1c(C(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SMJTYLAXVKJYOO-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 511.35, ALogP 2.15, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CS[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: YNJHXPKZSMEYTQ-NWDGAFQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 237.37, ALogP 2.28, HBA 3, HBD 2, PSA 46.25, QED 0.79
Compound (SMILES): CS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: YNJHXPKZSMEYTQ-VXGBXAGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 237.37, ALogP 2.28, HBA 3, HBD 2, PSA 46.25, QED 0.79
Compound (SMILES): N=C(N)c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CCOc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: OXMPPKODFFESST-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.68, ALogP 4.8, HBA 5, HBD 3, PSA 122.5, QED 0.18
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GWLYGKHENDIOMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.43, ALogP 3.5, HBA 8, HBD 1, PSA 114.69, QED 0.38
Compound (SMILES): CONc1cccc(C(=O)Nc2cccc(Cc3nc4scc(C)c4c(=O)o3)c2)c1
InChIKey: ZGCPVAZVXBWXBV-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.48, ALogP 4.37, HBA 7, HBD 2, PSA 93.46, QED 0.45
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: LAFTTYMJFZRMQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.42, ALogP 3.64, HBA 8, HBD 1, PSA 114.69, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+](=O)[O-])o1
InChIKey: NEZXWTGSAGKVIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.42, ALogP 3.73, HBA 6, HBD 1, PSA 71.55, QED 0.42
Compound (SMILES): O=C1c2c(O)cccc2C(SCCc2ccccc2)c2cccc(O)c21
InChIKey: NBMAFYDWMWOFFG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.45, ALogP 4.71, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: JKSJVFXGQAODGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.48, ALogP 6.76, HBA 6, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): CC(C)OC(=O)CN(c1cccc(C(=N)N)c1)S(=O)(=O)CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: LFFQEOBHSHZCPX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 558.68, ALogP 2.62, HBA 7, HBD 3, PSA 173.71, QED 0.18
Compound (SMILES): COC(=O)CN(c1cccc(C(=N)N)c1)S(=O)(=O)CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: GQPPGCCFZHDFMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.63, ALogP 1.84, HBA 7, HBD 3, PSA 173.71, QED 0.2
Compound (SMILES): O=C(NNCc1cccc2ccccc12)c1ccc(O)cc1
InChIKey: VYLQNQVKEHPLAP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.98, HBA 3, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CC(C)NCC(O)COc1ccc(O)c2ccccc12
InChIKey: CWEPACWBWIOYID-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was evaluated for competitive antagonism of beta-1 adrenergic receptor in guinea pig atria measured as pA2 (-log KB)
Measurement: Kd = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 275.35, ALogP 2.28, HBA 4, HBD 3, PSA 61.72, QED 0.76
Compound (SMILES): N=C(N)c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: GMMXWZMJHUTXBE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.56, ALogP 2.81, HBA 5, HBD 4, PSA 150.57, QED 0.27
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)Nc1nc2ccccc2[nH]1
InChIKey: BGTODZAMNVMTGT-JNNWWUKYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 747.92, ALogP 3.83, HBA 8, HBD 7, PSA 177.34, QED 0.08
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCc1ccccc1
InChIKey: RNBNABRBLMLESP-AVVHONGESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 721.92, ALogP 3.63, HBA 7, HBD 6, PSA 148.66, QED 0.1
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)NCc1ccccc1
InChIKey: RNBNABRBLMLESP-DPWMVYLFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 721.92, ALogP 3.63, HBA 7, HBD 6, PSA 148.66, QED 0.1
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)C(O)CNC(=O)Cc1ccccc1
InChIKey: HXPHDFNBCJDCQB-VGNQKZAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 721.92, ALogP 3.29, HBA 7, HBD 6, PSA 148.66, QED 0.1
Compound (SMILES): CC1(C)c2cc(O)ccc2C[C@@H](S)[C@H]1N
InChIKey: WMJKTTFEIXTHFN-GHMZBOCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 223.34, ALogP 1.85, HBA 3, HBD 3, PSA 46.25, QED 0.59
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4cccc(N=O)c4)cc3)oc(=O)c12
InChIKey: IEIOMVQOSIIOLW-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.42, ALogP 4.78, HBA 7, HBD 0, PSA 89.6, QED 0.36
Compound (SMILES): Cc1csc2nc(Cc3cccc(NC(=O)c4ccc(NN)cc4)c3)oc(=O)c12
InChIKey: KKQYHXOPJNLGFK-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.47, ALogP 3.69, HBA 7, HBD 3, PSA 110.25, QED 0.34
Compound (SMILES): O=C(NC(CP(=O)(O)O)C(=O)O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(CC3CC3)c2c1
InChIKey: OKJZIZVNNATHRC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.45, ALogP 2.27, HBA 6, HBD 5, PSA 170.43, QED 0.22
Compound (SMILES): COC1=CC(=O)c2ccc(C)cc2C1=O
InChIKey: BEAVRSYUHUFSJY-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 202.21, ALogP 1.9, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CC/C=C\C=C(F)F
InChIKey: OYZNWQVUZPIJFN-CIDPSEMDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Concentration that cause 50 percent inhibition of binding of [14C]-labeled (3S)-oxidosqualene to isolated rat liver oxidosqualene cyclase (OSC) was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 392.57, ALogP 8.46, HBA 1, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CCN(CC)CCCCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: YRRHAVKHTFWTLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.44, ALogP 5.83, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): N=C(N)c1cccc(NS(=O)(=O)CCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: ULNOJPFFNOXFKL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 458.57, ALogP 2.27, HBA 5, HBD 4, PSA 156.2, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1ccc(O)cc1
InChIKey: HRXYFFSBWOIYMU-XDHOZWIPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.32, ALogP 3.31, HBA 3, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc3ccccc23)ccc1O
InChIKey: SJJZEXPPNDEEHF-UDWIEESQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): COc1cc(C(=O)N/N=C(\C)c2cccc3ccccc23)ccc1O
InChIKey: CAXCDTSMJVFGEP-FYJGNVAPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.71, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): CCCCC(CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: JRGKTJWRQVHKOO-OQWLWMRCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 540.73, ALogP 2.51, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): CC(C)[C@H](CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: VKKGVLUDMWPWOL-WCJVPVSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 > 4700 nM (pChEMBL 5.328000068664551)
Descriptors: MW 526.7, ALogP 1.97, HBA 6, HBD 5, PSA 119.56, QED 0.31
Compound (SMILES): CC(C)(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: NTTQHPYEMYJKMD-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 513.49, ALogP 2.91, HBA 6, HBD 5, PSA 170.43, QED 0.22
Compound (SMILES): CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SLYQXZVIAACVML-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 499.46, ALogP 2.52, HBA 6, HBD 5, PSA 170.43, QED 0.22
Compound (SMILES): O=C(O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: GUNMEMJYQALAQF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.36, ALogP 2.94, HBA 5, HBD 3, PSA 94.83, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(C(F)(F)F)cn12
InChIKey: XSYYUVNSBNMFQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 472.34, ALogP 6.52, HBA 3, HBD 0, PSA 37.61, QED 0.39
Compound (SMILES): COc1cc(Cl)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: NYKHMWVVGNMFGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.29, ALogP 4.28, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): Cc1cccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)c1
InChIKey: RYPURVOUHFFJCE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.52, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: URRXCOKWLLNWKL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.94, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCCC1
InChIKey: RFVUCJJSCWRYIR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.27, ALogP 4.47, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: FMBYZLSHWCEAOV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: IXMZAEHXCUOHCK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.47, ALogP 3.68, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): COc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: DSNCXRXGMZSRBV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.5, ALogP 2.79, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(C)cc(Br)cn12
InChIKey: PJTBKEKZQLJZTM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 428.37, ALogP 5.26, HBA 3, HBD 0, PSA 37.61, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccccc2)c1
InChIKey: IWFHVAAFIDSBRL-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Br)cc(Br)cn12
InChIKey: MMSZQFBSGQAGMS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 527.69, ALogP 6.37, HBA 3, HBD 0, PSA 37.61, QED 0.36
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity on cloned Norepinephrine transporter
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): CNc1ncnc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: AUZJPSRVAZOKSZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.25, ALogP 0.09, HBA 9, HBD 5, PSA 189.15, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: JUCOWYBTHHKLNZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.52, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: RBVAVRHWTOQOLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was evaluated for inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.75, ALogP 7.06, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccccc2Cl)CC1
InChIKey: XORPIXFTSZPDAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.94, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(N)=O
InChIKey: YJHSHAAGDWUFBT-NVMNQCDNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.51, ALogP 2.06, HBA 6, HBD 3, PSA 146.51, QED 0.47
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cn12
InChIKey: FBFAUVIWKUDMAF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WSHBIOWJEQBSLU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.47, ALogP 3.68, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: PFAPJAYUYRSASC-MFOYZWKCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Kluyveromyces lactis using Biot-(BA)3-DEEYEIP-NH2 as substrate in presence of ATP by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 3.04, HBA 4, HBD 2, PSA 72.36, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(CCCC(=O)N3CCCCC3)c3ccccc13)C(=O)N2
InChIKey: UKJQVKCCCNRLME-JCMHNJIXSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.6, ALogP 3.57, HBA 5, HBD 2, PSA 114.5, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(CCCC(=O)N3CCOCC3)c3ccccc13)C(=O)N2
InChIKey: JKADGPOGQFJHIW-STZFKDTASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 494.57, ALogP 2.42, HBA 6, HBD 2, PSA 123.73, QED 0.51
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
InChIKey: JHLGZIBTXUVCIJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.59, ALogP 4.08, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(C)c1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: RCQMBKDEEJPXIY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.56, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: ZEZTUVDVWYRRGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was evaluated for inhibitory activity against C-C chemokine receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.72, ALogP 6.58, HBA 7, HBD 0, PSA 93.74, QED 0.11