lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(C)c1cccc(O)c1.[I-]
InChIKey: KNPHMCQIKGHPRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 152.22, ALogP 1.59, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: XLMFMSKKAMNUAE-OUKQBFOZSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 336.48, ALogP 5.88, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(C)c2)o1
InChIKey: UNLDSNRPGLBJOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.44, ALogP 3.65, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(Cl)c2)o1
InChIKey: WOTNDJZBWMTQPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.86, ALogP 4, HBA 4, HBD 1, PSA 86.19, QED 0.9
Compound (SMILES): Nc1noc2ccc(CN3C(=O)N(Cc4ccc5onc(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12
InChIKey: XYGAZPXCXXYIJV-MZMMNKLXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 602.7, ALogP 5.54, HBA 8, HBD 3, PSA 147.88, QED 0.2
Compound (SMILES): CCc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NCC2O
InChIKey: DAMRVORXKAEKOE-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 328.37, ALogP 1.87, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): O=C(O)c1ccc(CO)c(CCn2cnc3c2NC=NCC3O)c1
InChIKey: IBMFZDURGABUBJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 330.34, ALogP 0.8, HBA 7, HBD 4, PSA 119.97, QED 0.64
Compound (SMILES): O=C(NCCc1ccccn1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: PUAOSZVSSGLNOX-SFHVURJKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.36, ALogP 1.55, HBA 4, HBD 4, PSA 111.55, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)[C@H](CC#Cc2ccc(F)cc2F)NCP(=O)(O)O)cc1OC
InChIKey: XVKUEQXMAPGNSH-IBGZPJMESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.42, ALogP 2.18, HBA 5, HBD 4, PSA 117.12, QED 0.3
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: HBVPPCWYEOLLHL-IBGZPJMESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.26, ALogP 2.92, HBA 3, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: NJDKTECRJPWYTH-IBGZPJMESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.27, ALogP 2.78, HBA 3, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)cc3OC)[nH]c2n(CCC)c1=O
InChIKey: SENICTHRDKBJSR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 376.84, ALogP 3.04, HBA 6, HBD 1, PSA 81.91, QED 0.72
Compound (SMILES): C(=C/c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1)\c1ccccc1.O=C(O)C(=O)O
InChIKey: NOUXZFDTQJJAOO-RRABGKBLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.54, ALogP 6.42, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(C)s2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: QZZAWDUEHAPFKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.42, ALogP 3.33, HBA 5, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)cc1
InChIKey: CRMTUZHEOOIPDM-SDNWHVSQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.53, ALogP 6.19, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIKey: PFUQRCNWCBDKSE-JLHYYAGUSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.5, ALogP 5.89, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1c(C(C)(C)C)cc(C(=O)/C=C/c2ccccc2)cc1C(C)(C)C
InChIKey: YJEOQYXOARWCLD-BUHFOSPRSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.5, ALogP 6.19, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): COC(=O)c1cccc(C(C)C)c1CCCn1cnc2c1NC=NCC2O
InChIKey: RHDPBOUWWSXIQJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 370.45, ALogP 2.91, HBA 7, HBD 2, PSA 88.74, QED 0.76
Compound (SMILES): N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(F)(F)F)c1
InChIKey: WAXJHHIORWYCRK-CPNJWEJPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.49, ALogP 3.87, HBA 4, HBD 4, PSA 139.13, QED 0.24
Compound (SMILES): COC(=O)c1c(F)cccc1CCCn1cnc2c1NC=NCC2O
InChIKey: YWAMGNDTYBKHOA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 346.36, ALogP 1.93, HBA 7, HBD 2, PSA 88.74, QED 0.81
Compound (SMILES): COC(=O)c1cc(C)ccc1CCCn1cnc2c1NC=NCC2O
InChIKey: ICBVMQDRWPSXIR-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.4, ALogP 2.1, HBA 7, HBD 2, PSA 88.74, QED 0.81
Compound (SMILES): COC(=O)c1ccc(C)cc1CCCn1cnc2c1NC=NCC2O
InChIKey: ZDIDPDYZBAVGDL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.4, ALogP 2.1, HBA 7, HBD 2, PSA 88.74, QED 0.81
Compound (SMILES): CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIKey: SBQWNHLRFMVEMO-QAIPAVEKSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 289.27, ALogP -1.17, HBA 5, HBD 2, PSA 129.05, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: ZRMYURMZUDHXFO-ABCMRBOESA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.37, ALogP 0.08, HBA 6, HBD 1, PSA 118.05, QED 0.43
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2cccnc2)c(OC)c1
InChIKey: YZBQQUBKBMHHJZ-JXMROGBWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.55, ALogP 6.3, HBA 6, HBD 0, PSA 57.65, QED 0.22
Compound (SMILES): CCCc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NCC2O
InChIKey: BWBKHIOFXQRKTP-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 342.4, ALogP 2.26, HBA 6, HBD 3, PSA 99.74, QED 0.75
Compound (SMILES): Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccc5n[nH]c(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12
InChIKey: IWRWYUHCNLAARG-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 600.73, ALogP 5.02, HBA 6, HBD 5, PSA 153.18, QED 0.16
Compound (SMILES): Cc1cccc(OCc2ccc(CN3CCCCC3)cc2)c1.O=C(O)C(=O)O
InChIKey: HMIFUZVHRKEKBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 295.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: XMGYXUJPOSKMKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.4, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(CCCN1CCCC(/C=C\c2ccccc2)C1)c1ccccc1
InChIKey: UECMBYLQGRGHDV-NXVVXOECSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.48, ALogP 5.07, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): C(=C/C1CCCN(CCCOc2ccccc2)C1)\c1ccccc1
InChIKey: ZWINYGIASUUVGM-CCEZHUSRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 321.46, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): C(=C/C1CCCN(CCCc2ccccc2)C1)\c1ccccc1
InChIKey: ACBCMYMOZJAEDD-FOCLMDBBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.46, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C(=C/C1CCCN(CCc2ccccc2)C1)\c1ccccc1
InChIKey: YKCREYMJRACNJN-BUHFOSPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 291.44, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): COC/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: VIGYQHKBNOCWMV-RGEXLXHISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.55, ALogP 2.95, HBA 5, HBD 4, PSA 148.36, QED 0.23
Compound (SMILES): NC(c1ccccc1)[PH](=O)O
InChIKey: JLTNHFQJNQZJTC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 171.14, ALogP 1.11, HBA 2, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): CSCCC(N)[PH](=O)O
InChIKey: CZRBNMUARBZMHQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 169.19, ALogP 0.49, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): CN(C)c1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1F
InChIKey: XGBUEAAOXNGUJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.24, ALogP 3.55, HBA 3, HBD 2, PSA 57.26, QED 0.81
Compound (SMILES): CC1(C)S[C@@H]2/C(=C\C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
InChIKey: YXDPGYYFWSWLOJ-QAIPAVEKSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 257.27, ALogP 0.14, HBA 4, HBD 2, PSA 94.91, QED 0.54
Compound (SMILES): COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: NPNAVSKRFWTDIW-SGEGLBQASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 303.29, ALogP -1.09, HBA 6, HBD 1, PSA 118.05, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: OOINNLCMWQHXGE-ONNFQVAWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: MMUOMMUDZAEDSY-WRVRXEDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 545.69, ALogP 5.56, HBA 4, HBD 3, PSA 98.48, QED 0.21
Compound (SMILES): Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: QYRBHDADFBLWJR-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 545.69, ALogP 5.56, HBA 4, HBD 3, PSA 98.48, QED 0.23
Compound (SMILES): Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12
InChIKey: RAWLOIRTUZIAJE-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 545.69, ALogP 5.56, HBA 4, HBD 3, PSA 98.48, QED 0.23
Compound (SMILES): Cc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1C.O=C(O)C(=O)O
InChIKey: CEVSBOLMWAFJPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 309.45, ALogP 4.87, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: VVJGJOFYEJAUJY-KQQMQGIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 608.76, ALogP 8.35, HBA 2, HBD 1, PSA 43.78, QED 0.18
Compound (SMILES): [N-]=[N+]=N[C@@H](Cc1ccccc1)[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N1Cc1ccc2ccccc2c1
InChIKey: FLTPDHPPJUGGHC-KQQMQGIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 631.78, ALogP 8.69, HBA 3, HBD 1, PSA 92.54, QED 0.09
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: BDSBISXLFOILEE-ACUYYCNJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 590.77, ALogP 8.4, HBA 2, HBD 1, PSA 43.78, QED 0.18
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1[C@H]2O
InChIKey: CTLFZKBHJPSVMV-SHARSMKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 1
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): N/C(=N\O)c1cccc(CN2C(=O)N3C(Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: HWJHKDYAWSNYKY-BPBFCMFQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.55, ALogP 2.98, HBA 4, HBD 3, PSA 102.16, QED 0.17
Compound (SMILES): C/C(=C(\CC(N)=O)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: NTBQKSAXGFJNBF-QNGOZBTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 491.57, ALogP 2.57, HBA 5, HBD 5, PSA 182.22, QED 0.18
Compound (SMILES): N=C(N)c1cccc(/C=C(\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccn2)c1
InChIKey: SWCHCRTXRPZXCR-QJOMJCCJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 497.58, ALogP 3.86, HBA 5, HBD 4, PSA 152.02, QED 0.17
Compound (SMILES): N=C(N)c1cccc(/C=C(\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccncc2)c1
InChIKey: KMICBHRNAPQCQU-ULJHMMPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.58, ALogP 3.86, HBA 5, HBD 4, PSA 152.02, QED 0.17
Compound (SMILES): CCN(CC)CCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: KYNMLOIKAXXFMV-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.47, ALogP 3.67, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C(NCCCN1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: CBJQMOXBEKRTCU-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.48, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(CNC(=O)C(c1ccccc1)c1ccccc1)CN1CCC(c2ccccc2)CC1
InChIKey: KIZGDYANNHWFQI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.6, ALogP 5.45, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): N/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: OIIBJJOGEBWRPK-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 563.7, ALogP 4.77, HBA 5, HBD 4, PSA 128.41, QED 0.07
Compound (SMILES): O=C(NCCCN1CCC(Oc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: VAWXZCMJLUIOCS-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.58, ALogP 4.87, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1
InChIKey: QASJJCFLWLUQLE-YRNVUSSQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: FAEFIIZFJAYFEW-ZHACJKMWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.58, ALogP 6.51, HBA 7, HBD 0, PSA 63.22, QED 0.2
Compound (SMILES): COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1
InChIKey: QQXZZLYIQSJVGL-PKNBQFBNSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 460.55, ALogP 6.5, HBA 6, HBD 0, PSA 53.99, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccc(O)c3O)[nH]c2n(CCC)c1=O
InChIKey: LNENRKCJUBYHAU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.61
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O
InChIKey: MRQBQZNVLNJRQR-UXBLZVDNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 433.45, ALogP 6.12, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCC(=O)O)cc1
InChIKey: MAJOKGVPWQXGOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.44, ALogP 5.73, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[N+](C)=C2.[I-]
InChIKey: AKIJDUQGUJLYSQ-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.24, ALogP 1.31, HBA 1, HBD 0, PSA 12.24, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)c1ccco1
InChIKey: FWFWHUDKQSGFOX-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.59, ALogP 8.03, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCOC1
InChIKey: GLNXMFJBGJTSIU-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.59, ALogP 6.71, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCCO1
InChIKey: QQFFLHVQHLWKTA-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O
InChIKey: PKJINWOACFYDQN-RBVMPENBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its binding affinity on guinea-pig ileum
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 472.65, ALogP 6.66, HBA 4, HBD 3, PSA 94.83, QED 0.1
Compound (SMILES): COc1ccc(C(C)=O)c(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: IBZIVPBFTSKDAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)N[C@@H]1C[C@@H]1c1c(F)cccc1F
InChIKey: LVBIXTQEPOAWGY-JOYOIKCWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.73, ALogP 3.69, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(C#N)cn2)c1Cl
InChIKey: CBDHDNQKYMVBTK-WCQYABFASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(-c3ccc(C(C)=O)s3)c2)cc(OC)c1OC
InChIKey: ZWTZDHXQJJDFIW-BQYQJAHWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.55, ALogP 5.56, HBA 8, HBD 0, PSA 80.29, QED 0.28
Compound (SMILES): O=C(NCCCN1CCC(O)(c2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: UEURMMMQAZIFAN-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.58, ALogP 4.31, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C)cs2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: HNYRJTYSVRIOJE-SOFGYWHQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.52, ALogP 5.65, HBA 6, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C)s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: POOYJTLALIXWGW-VQHVLOKHSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.52, ALogP 5.65, HBA 6, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(C)cs2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1
InChIKey: PPCREGUWYPKPGJ-VMPITWQZSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.49, ALogP 5.65, HBA 5, HBD 0, PSA 44.76, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c1
InChIKey: IXYZZHFLAMAGCE-SOFGYWHQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.47, ALogP 5.34, HBA 5, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)CN)cc3)=NC2N(CCC)C1=O
InChIKey: FEPRJBJJBNGDIP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP -0.61, HBA 8, HBD 4, PSA 158.46, QED 0.29
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: NSKQKXKMCFMAEI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 311.43, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(OC)ccc3c2)CC2CCC1N2C
InChIKey: NBXHPPSAAQZXHP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 337.46, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: DKXNWXXUHISEHY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.6, ALogP 5.28, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(NCCCN1CCC(c2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: VSPXCXNCHMUCOP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.58, ALogP 5.2, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIKey: HVAKUYCEWDPRCA-IZZDOVSWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: IYNOWNURHWSCAU-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.59, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1
InChIKey: AQWJJECIVAOLPB-RMKNXTFCSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.47, ALogP 5.34, HBA 5, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VMHXUVFCABEZAI-TVMPERDQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2224.52
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c1
InChIKey: QZTODIFDCJATHT-RMKNXTFCSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.47, ALogP 5.34, HBA 5, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc(F)c(C(=N)N)c1
InChIKey: RTEUQXCVRROFGK-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 504.95, ALogP 4.42, HBA 4, HBD 4, PSA 139.13, QED 0.22
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc(F)c(C(=N)N)c1
InChIKey: FSFZSFZZZFLISO-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 488.49, ALogP 3.9, HBA 4, HBD 4, PSA 139.13, QED 0.24
Compound (SMILES): CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: QLRFOQAJDSEUSU-CMPLNLGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 367.78, ALogP 4.09, HBA 3, HBD 2, PSA 63.25, QED 0.84
Compound (SMILES): CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: APIVDBOZFLBVFN-CMPLNLGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.24, ALogP 4.6, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCOc1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1Cl
InChIKey: UGXMERDWVUNBBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.68, ALogP 4.4, HBA 3, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCOc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: QCUXORFMMDLGEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.81, ALogP 3.65, HBA 4, HBD 2, PSA 72.48, QED 0.78
Compound (SMILES): COC1=C(c2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)Oc2ccccc2O1
InChIKey: HHMYJDOHITYCTN-JLHYYAGUSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.51, ALogP 5.36, HBA 8, HBD 0, PSA 81.68, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3cc(OC)c(OC)c(OC)c3)c(OC)c2)cc(OC)c1OC
InChIKey: JUJGSIUJCZSBJN-MDZDMXLPSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 554.59, ALogP 5.23, HBA 10, HBD 0, PSA 100.14, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(C)cs2)cc1/C=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: DJYDZFGWGZTOGL-ZZXKWVIFSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.45, ALogP 5.36, HBA 5, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: SGYVIQWAFZOLEI-QPJJXVBHSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.45, ALogP 5.36, HBA 5, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(O)c(C)c1
InChIKey: PJZRXHQEYPAKJT-LDADJPATSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.54, ALogP 5.06, HBA 5, HBD 2, PSA 75.35, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: HGEWXZRYCBYHQA-FNORWQNLSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.26, ALogP 4.38, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(C)s2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1
InChIKey: KULCPPSIGRYSKZ-RMKNXTFCSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.49, ALogP 5.65, HBA 5, HBD 0, PSA 44.76, QED 0.38
Compound (SMILES): COc1ccc(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1
InChIKey: BXRMRBQSTJWHRY-DHZHZOJOSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.53, ALogP 6.49, HBA 5, HBD 0, PSA 44.76, QED 0.25
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccccc1
InChIKey: QWNTVVCUAPCKKV-PKNBQFBNSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.41, ALogP 5.32, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3ccco3)c(OC)c2)cc(OC)c1OC
InChIKey: YQHNCTPOCJUDSB-CMDGGOBGSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.48, ALogP 4.8, HBA 8, HBD 0, PSA 85.59, QED 0.3
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: YBMVPPJYKNXPHQ-VQHVLOKHSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.49, ALogP 5.35, HBA 6, HBD 0, PSA 53.99, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: KDGUURGSSDZPQG-UXBLZVDNSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CCCc1ccc(C(=O)OC)cc1CCn1cnc2c1NC=NCC2O
InChIKey: JCGVGGSVGRTHFI-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.43, ALogP 2.35, HBA 7, HBD 2, PSA 88.74, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)OCc2ccccc2)cc1CCn1cnc2c1NC=NCC2O
InChIKey: XEHCPBPQUXFWJX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.47, ALogP 3.28, HBA 7, HBD 2, PSA 88.74, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(C)c(CCn2cnc3c2NC=NCC3O)c1
InChIKey: DCJRIALZFIPCSY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 342.4, ALogP 2.1, HBA 7, HBD 2, PSA 88.74, QED 0.81
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1ccc(F)c(C(=N)N)c1
InChIKey: SCPCVODSKCPZGM-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 549.4, ALogP 4.53, HBA 4, HBD 4, PSA 139.13, QED 0.2
Compound (SMILES): CN1CCCC1CCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: GCVLUJXZWASWPI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 322.45, ALogP 3.42, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC1CN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC(C)O1
InChIKey: ZSUNVEQGHLEGIL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.51, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCC(=O)C1C(c2ccc3c(I)c(OC)ccc3c2)CC2CCC1N2C
InChIKey: SEXMPSRXTAKRNW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 463.36, ALogP 5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCC(=O)C1C(c2ccc3c([N+](=O)[O-])c(OC)ccc3c2)CC2CCC1N2C
InChIKey: JYGCGYZVYIDMNS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.46, ALogP 4.3, HBA 5, HBD 0, PSA 72.68, QED 0.57
Compound (SMILES): CCC(=O)C1C(c2ccc3ccc(I)cc3c2)CC2CCC1N2C
InChIKey: XESVDTJFBSOHPO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 433.33, ALogP 4.99, HBA 2, HBD 0, PSA 20.31, QED 0.64