lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C#Cc1ccccc1
InChIKey: IZGYHBDHYFMBAQ-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 613.55, ALogP 8.13, HBA 5, HBD 1, PSA 68.12, QED 0.13
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C(=O)OCC(Cl)(Cl)Cl)cc2)C1C#Cc1ccccc1
InChIKey: ICBYHXVUZSOVQZ-VEWQFJOQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 652.96, ALogP 7.62, HBA 7, HBD 1, PSA 94.42, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)CC1
InChIKey: ZHTOSNQGEAYJOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 565.07, ALogP 4.32, HBA 8, HBD 1, PSA 105.41, QED 0.25
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCCCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: XAUQKBCUTHUAFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 730.37, ALogP 5.94, HBA 9, HBD 2, PSA 134.51, QED 0.09
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CC[S+]([O-])CC1
InChIKey: BAWHIFTZIDYZCX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.51, ALogP 4.8, HBA 3, HBD 0, PSA 41.52, QED 0.6
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5C(C)CN(Cc6ccccc6)CC5C)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: VUVGQLFAXVEYSN-UXODDZADSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 911.11, ALogP 6.98, HBA 14, HBD 5, PSA 199.92, QED 0.1
Compound (SMILES): COc1cccc(CN2CCN(/N=C/c3cc4c5c6c(C)c(O)c4c(O)c3NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O6)C5=O)CC2)c1
InChIKey: KNTBQFUUAPCRIF-UBNSPBHHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 913.08, ALogP 6.21, HBA 15, HBD 5, PSA 209.15, QED 0.1
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(N)CC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: DBVKKUZWKVDDFE-HBEKSAQNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 807.94, ALogP 3.87, HBA 15, HBD 6, PSA 225.94, QED 0.11
Compound (SMILES): CCC[C@]1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
InChIKey: BAFQQVRHIFJZMP-FUFSCUOVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity towards HIV protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 604.65, ALogP 6.87, HBA 7, HBD 2, PSA 114.82, QED 0.23
Compound (SMILES): CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)=C(O)O1
InChIKey: XSDWBXWFQFLGKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity towards HIV protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 551.67, ALogP 5.43, HBA 8, HBD 3, PSA 140.84, QED 0.27
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-LCYFTJDESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: VJMGHCZAAFBQOG-MOPGFXCFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 439.47, ALogP 1.24, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VBZGAESQTIHMPD-BOPFTXTBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.26, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): N#CC1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1CCCN1N.O=C(O)C(F)(F)F
InChIKey: QEVGYCWVCMANKR-XLLKDCQJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 220.28, ALogP -0.16, HBA 4, HBD 1, PSA 73.36, QED 0.62
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(OC)c2C1
InChIKey: SPOMVKJPPZWHRF-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccccc1
InChIKey: HLGROQBDTIFHFA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 296.41, ALogP 5.58, HBA 1, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cc1ccccc1[C@@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-UFYCRDLUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
InChIKey: BAFQQVRHIFJZMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity towards HIV protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 604.65, ALogP 6.87, HBA 7, HBD 2, PSA 114.82, QED 0.23
Compound (SMILES): C=C(CNC)c1ccc(O)cc1
InChIKey: NCVRMAAMHWVULP-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 163.22, ALogP 1.62, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): C=C(CN)c1ccc(C)cc1
InChIKey: FYAMNTDLXANEIM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 55900 nM (pChEMBL 4.25)
Descriptors: MW 147.22, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Oc1cc(NCCCCc2ccccc2)nc(O)n1
InChIKey: XSLOANVLFKOGRT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 259.31, ALogP 2.32, HBA 5, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cccn(C)c2=O)c1
InChIKey: HLEXEUROULQVOE-OQERGNBTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 592.83, ALogP 6.76, HBA 4, HBD 2, PSA 70.13, QED 0.21
Compound (SMILES): CN[C@H](C(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C(C)C.O=C(O)C(F)(F)F
InChIKey: MMAZVIZYYZOQCG-BVFJYEKQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 221.3, ALogP 0.74, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): N#CC1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: GSQPZJNHSPEMOQ-CAIAODSMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 294.36, ALogP 1.55, HBA 3, HBD 2, PSA 85.91, QED 0.9
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccccc2)ccc1O
InChIKey: ISHGIHUSXUJBAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 299.37, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): CC1(C)CCC[C@H](NC(=O)[C@H](Cc2ccccc2)CN(O)C=O)C(=O)N1CC(=O)O
InChIKey: PWWQUDACQHLHAI-SJORKVTESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 419.48, ALogP 1.05, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
InChIKey: QSQZXLYXKLWOQU-SJORKVTESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.44, ALogP 0.69, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): Fc1ccc(N(CCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QRXKIUOQVSOXIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter was determined by the displacement of [3H]WIN-35428 radioligand in rat brain
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 449.59, ALogP 5.74, HBA 3, HBD 0, PSA 9.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DVKIICSQTRTPIE-BOPFTXTBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2OC(=O)OC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GKPUICHRLKJGEQ-MHYOEGMOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 596.54, ALogP 0.49, HBA 12, HBD 5, PSA 232.65, QED 0.16
Compound (SMILES): Oc1cc(NCCCc2ccccc2)nc(O)n1
InChIKey: XASHPCCKJMJMII-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of catabolic activity of human thymidine phosphorylase
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 245.28, ALogP 1.93, HBA 5, HBD 3, PSA 78.27, QED 0.7
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCN(C=O)CC3)cc1)C(=O)N2
InChIKey: GOJTWENDGDLCOU-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3cc(F)ccc32)cc1
InChIKey: LOKIDPYAWKSLHG-DHDCSXOGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 282.32, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#CC1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CMXUKRJBUCXGEU-RMTDYDDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.32, ALogP 1.07, HBA 3, HBD 1, PSA 70.12, QED 0.88
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): C=C(CN)c1ccc(I)cc1
InChIKey: PLUUNYYYTQOZJM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 259.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): C=C(CN)c1ccc(Br)cc1
InChIKey: NIKVTWGNENMSMA-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 212.09, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): NC/C(=C\Br)c1ccc(O)cc1
InChIKey: SWLIUSULZFOYAN-VMPITWQZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.09, ALogP 2.09, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): Oc1cc(NCc2ccccc2)nc(O)n1
InChIKey: NORSBFZJRBPBQZ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the presence of dGTP using DNA Polymerase assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 217.23, ALogP 1.5, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2C1C#N.O=C(O)C(F)(F)F
InChIKey: YVMBJQCMMJOXIA-PMAMRZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 221.3, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: SYQIFPOSGNRRCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.48, ALogP 7.38, HBA 1, HBD 0, PSA 17.07, QED 0.27
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2
InChIKey: KBPBXFBACWNRGQ-LGMDPLHJSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QFDMHFCKYABOIA-KTXIUJQTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 692.75, ALogP 3.4, HBA 11, HBD 5, PSA 223.42, QED 0.08
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)C1CCCCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GSVARVSEQLLQDR-IHQVGLRUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 648.66, ALogP 1.84, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DZXNRBMUXIGTCI-NPMPBPQBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 726.77, ALogP 3.45, HBA 11, HBD 5, PSA 223.42, QED 0.08
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: KDQLIIGACCCWEH-HYACEJNMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 622.62, ALogP 1.45, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: BULHAWBRMBVWPA-OOTPPLNISA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 806.95, ALogP 4.63, HBA 14, HBD 5, PSA 199.92, QED 0.16
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2)CC1
InChIKey: BWIHZZBWTTUUMW-WQRHYEAKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 412.29, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(C)[C@H](N)C(=O)N1C(C#N)C[C@H]2C[C@H]21.O=C(O)C(F)(F)F
InChIKey: KMJUPTKLVNXHHZ-WCLBELRASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 207.28, ALogP 0.48, HBA 3, HBD 1, PSA 70.12, QED 0.72
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: MUGIIZXLOBYZRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 283.33, ALogP 2.44, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UFJUEKAJZPTZED-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 780.86, ALogP 5.18, HBA 7, HBD 6, PSA 209.94, QED 0.03
Compound (SMILES): Cc1c(N)nc(O)nc1O
InChIKey: CUTGVWHMTHWOJP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 141.13, ALogP -0.22, HBA 5, HBD 3, PSA 92.26, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIKey: JAPUIDPNCTWBOZ-JOUUOIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 221.3, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21.O=C(O)C(F)(F)F
InChIKey: PUPGTBPZBSCZDC-BYMDLEQMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 221.3, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant carboxylesterase 2 after 15 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: ZWDQTNWLXALTOV-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.51, ALogP 2.46, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1C#Cc1ccccc1
InChIKey: MOUCZLGFFQYULK-KDJFERLWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 522.56, ALogP 6, HBA 7, HBD 1, PSA 111.26, QED 0.13
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2C1C#N.O=C(O)C(F)(F)F
InChIKey: QKWIRXQSMSQMFS-VIGUZWRMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 221.3, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: KHVKUGBUCSPTEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.37, ALogP 5.82, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NVOGZCACYSGYEQ-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.43, ALogP 2.21, HBA 4, HBD 5, PSA 135.96, QED 0.36
Compound (SMILES): Oc1cc(NCCc2ccccc2)nc(O)n1
InChIKey: UILOIBQMKOTSBR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 231.25, ALogP 1.54, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O
InChIKey: NUMNJHZZSGKINB-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.47, ALogP 5.48, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: YPWYWKIJWOXKKV-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP ectodomain using MCA-RPPGFSAFK-(Dnp)-OH peptide as substrate by continuous activity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: SVLSNUOGGBXUQL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.44, ALogP 5.89, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: OGWFCFAHGOUKCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 688.29, ALogP 4.77, HBA 9, HBD 2, PSA 134.51, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: ZPNOJRBBOYXYIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 660.24, ALogP 3.99, HBA 9, HBD 2, PSA 134.51, QED 0.15
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C(C)C
InChIKey: DVRJOUXWYVOMLR-IIZANFQQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1
InChIKey: ZKQFFTQZNAYNHR-IIZANFQQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 713, ALogP 2.59, HBA 9, HBD 5, PSA 157.3, QED 0.15
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: ZLNCESPOURPNRZ-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 428.51, ALogP 2.17, HBA 5, HBD 4, PSA 106.94, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: SUDGRAZHRSEMMC-LUYHITCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 2106.36
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: VBEOQYLHPYNHMD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 (Lp-PLA2).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 630.15, ALogP 6.04, HBA 8, HBD 0, PSA 90.21, QED 0.13
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCO)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: QBOWMQHTHPHCEL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 632.16, ALogP 5.34, HBA 8, HBD 1, PSA 93.25, QED 0.15
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN3CCCCC3)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: RIDDCLHNDOXTES-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 732.85, ALogP 7.2, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): CCCCc1nc(SC)c(C(C)(O)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIKey: DVNJJOWIFURCFP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 588.75, ALogP 4.35, HBA 8, HBD 4, PSA 150.62, QED 0.22
Compound (SMILES): CC(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2C1C#N.O=C(O)C(F)(F)F
InChIKey: CPQPNJZEWLDBOO-JVGBRNBZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 207.28, ALogP 0.34, HBA 3, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: JPTZDOYPNCQOTF-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 816.68, ALogP 6.59, HBA 7, HBD 5, PSA 201.82, QED 0.02
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: NFDNOGJHVSTSMJ-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 730.81, ALogP 5.72, HBA 6, HBD 5, PSA 184.5, QED 0.04
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: RZDRBCYADHCOMG-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.71, ALogP 4.55, HBA 9, HBD 3, PSA 130.22, QED 0.27
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: STVKLDUINKMZFE-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 593.74, ALogP 4.56, HBA 10, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2ccccc2O)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: CUXNTHDWTOIIMW-AOIWGVFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: JIFJTLCMALFFTL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.52, ALogP 6.92, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): C=CC(O)(C(=O)O)c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: SMIIEHWYLWAFLM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 634.78, ALogP 4.92, HBA 8, HBD 4, PSA 150.62, QED 0.12
Compound (SMILES): CCCc1nc(SC)c(C(O)(Cc2ccccc2)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: WAMWWAFDBORYFI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 698.87, ALogP 5.98, HBA 8, HBD 4, PSA 150.62, QED 0.1
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/OCCCc5ccccc5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: FITGRBQIDXHFKH-URSIIAADSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 842.98, ALogP 7.03, HBA 13, HBD 5, PSA 202.67, QED 0.05
Compound (SMILES): Nc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)O)cc1
InChIKey: SYTRFHCIZVUCAW-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.53, ALogP 2.04, HBA 5, HBD 4, PSA 112.73, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCC(N)=O
InChIKey: LYRFLYHAGKPMFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.5, ALogP 5.73, HBA 1, HBD 1, PSA 43.09, QED 0.36
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CS2
InChIKey: HBMANHCNJOZOFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 18580 nM (pChEMBL 4.730000019073486)
Descriptors: MW 264.35, ALogP 4.09, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOC1CCC(C)CC1
InChIKey: OXIUUQBAEAADCM-PLLYQWAOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.68, ALogP 4.25, HBA 6, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): COc1ccc(CSCC(CP(=O)(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: KKRBZYCHOUTMBU-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 742.84, ALogP 6, HBA 7, HBD 5, PSA 172.84, QED 0.07
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BVNHOVTUHKATJL-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 730.8, ALogP 6.85, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWTYDGJEOHWGQD-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 822.94, ALogP 6.2, HBA 7, HBD 6, PSA 209.94, QED 0.02
Compound (SMILES): CCCCc1nc(SC)c(C(O)(C(=O)O)C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: UJRMSYVTUQGXJW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 690.77, ALogP 5.69, HBA 8, HBD 4, PSA 150.62, QED 0.13
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: NSEUBMXNDPFXNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 389.84, ALogP 3.09, HBA 8, HBD 3, PSA 117.54, QED 0.59
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC1CCCCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PGBNLDLXVYLXPH-VHGNZEIKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 662.68, ALogP 2.23, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCC)[C@H]2OC(=O)CCCCCCC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SDYCYDOHPCJRAF-GMFSOOEJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 790.9, ALogP 5.53, HBA 12, HBD 4, PSA 229.49, QED 0.04
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC(C)(C)C)C1C#Cc1ccccc1
InChIKey: RGZOHEBUZCVHPO-SLEBQGDGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.54, ALogP 5.69, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CC[C@@H]2C[C@@]21C#N.O=C(O)C(F)(F)F
InChIKey: DAGHRKQIDNZCAP-KEVUZSAFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 221.3, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: CLOYGVXPERAZRG-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed in HEK cells
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1C(C#N)C[C@H]2C[C@H]21.O=C(O)C(F)(F)F
InChIKey: PUPGTBPZBSCZDC-ZJUAERAZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: In vitro inhibition of porcine Dipeptidylpeptidase IV.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 221.3, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: IMYFITBNCNWHTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 299.4, ALogP 3.02, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: YKNNRQLCQGQFRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 317.78, ALogP 3.09, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCOCC1
InChIKey: HWYVKCUPNWXZEO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.64
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCOC1
InChIKey: WBAUXCCKCMCCPO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.42, ALogP 4.68, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: LXSZBRBSXLUIKI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.47, ALogP 6.14, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: Q44079
Assay: Inhibition of Aeromonas hydrophila beta lactamase CphA at pH 7.0
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc([N+](=O)[O-])c2)C1C#Cc1ccccc1
InChIKey: KAVHLYKTLFUDAT-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 522.56, ALogP 6, HBA 7, HBD 1, PSA 111.26, QED 0.13
Compound (SMILES): CCCCc1nc(SC)c(C(O)(C(=O)O)C(F)(F)F)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1
InChIKey: VXWQAJIHWWDSFU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 696.81, ALogP 6.07, HBA 8, HBD 4, PSA 150.62, QED 0.16
Compound (SMILES): CCCCc1nc(SC)c(C(C)(O)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1
InChIKey: LQNMKRDJZMOCNM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 642.84, ALogP 5.52, HBA 8, HBD 4, PSA 150.62, QED 0.18
Compound (SMILES): CCCCc1nc(SC)c(C(C)(O)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: RQNPAXNBHPAQKT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 636.8, ALogP 5.14, HBA 8, HBD 4, PSA 150.62, QED 0.15
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(C)=O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZDTKVVYJPVMYES-SQEWKZTKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.54, ALogP 0.27, HBA 11, HBD 5, PSA 223.42, QED 0.17
Compound (SMILES): CCNC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccccc1
InChIKey: LAUAHTKVQCTPPE-XTCLZLMSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 414.51, ALogP 4.48, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: CUOAJTWWAXWPJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.7, HBA 3, HBD 2, PSA 45.15, QED 0.7