lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C2=C(c3nn[nH]n3)CCC2)cc1
InChIKey: UBKAMOLGEHJARN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Concentration required to inhibit binding of radioligand [125I]AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tissue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.91, ALogP 4.23, HBA 6, HBD 2, PSA 109.58, QED 0.56
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3c[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: AHYNKYYQUAOMCJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor by displacement of [125I]CCK-8
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 600.72, ALogP 6.88, HBA 4, HBD 1, PSA 85.95, QED 0.2
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccc(OC)cc12
InChIKey: GGVNZRNDUZYGSV-ICSOZYFDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 470.54, ALogP 6.08, HBA 4, HBD 1, PSA 45.59, QED 0.49
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(OC)cc12
InChIKey: MOHGJBHSPAIOPA-IJJSWSLBSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 494.64, ALogP 6.86, HBA 5, HBD 1, PSA 54.82, QED 0.3
Compound (SMILES): CCc1cc(O)c(O)cc1C[C@@H](C)[C@@H](C)Cc1cc(O)c(O)cc1CC
InChIKey: GLCPHXZBSQFVLX-OKILXGFUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.48, ALogP 4.69, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)NC(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: JPOQESCOTWRLDA-GVLBTVBKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.69, ALogP 1.94, HBA 6, HBD 6, PSA 148.07, QED 0.21
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: YOWOQWLJRHUIFT-AMFMAGFRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 541.67, ALogP 2.01, HBA 6, HBD 5, PSA 136.04, QED 0.24
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O
InChIKey: GUROYFQDMNQKKP-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 279.32, ALogP 2.33, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): O[C@@H](COc1cccc2[nH]ccc12)CN1CCC(c2csc3ccccc23)CC1
InChIKey: MCPFHANRQPOHHM-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 406.55, ALogP 5, HBA 4, HBD 2, PSA 48.49, QED 0.47
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: OEJIEULFWRTIIG-GVAUOCQISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.7, ALogP 1.68, HBA 7, HBD 5, PSA 176.92, QED 0.24
Compound (SMILES): O=C(CC1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: ZFBLLHIHVGCQFY-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Hras Farnesyl protein transferase (FPT)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 716.9, ALogP 6.31, HBA 4, HBD 0, PSA 80.45, QED 0.23
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1CCCC2
InChIKey: NPNOMACTPXEJJY-PTNGSMBKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.39, ALogP 3.4, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1
InChIKey: BZGPSGPFMNBCJZ-PYCFMQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]testosterone as radioligand
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.5, ALogP 5.44, HBA 4, HBD 0, PSA 41.9, QED 0.43
Compound (SMILES): O=C1ON=C(c2ccc(F)cc2)/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: ZUPZXTAXIZNDRJ-AQTBWJFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]testosterone as radioligand
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 336.37, ALogP 3.77, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIKey: VDHJBPQFAPAQBH-GAPGGCHNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 402.54, ALogP 5.06, HBA 4, HBD 1, PSA 45.59, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCN(c5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YCOZBWPHZVRWMM-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.91, ALogP 0.24, HBA 11, HBD 4, PSA 132.03, QED 0.39
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nn[nH]n3)CCCCC2)cc1
InChIKey: WTYFVDTUGDZIQC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Concentration required to inhibit binding of radioligand [125I]AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tissue
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.98, ALogP 4.81, HBA 6, HBD 2, PSA 92.51, QED 0.52
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nn[nH]n3)CCC2)cc1
InChIKey: YPYNDJLRURPOSR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Concentration required to inhibit binding of radioligand [125I]AII to angiotensin II receptor, type 1 in rat adrenal glomerulosa tissue
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.93, ALogP 4.03, HBA 6, HBD 2, PSA 92.51, QED 0.58
Compound (SMILES): CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BTXWNBWPTYUBGY-NMLBUPMWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 542.68, ALogP 0.31, HBA 8, HBD 7, PSA 200.98, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: FDSGQPBOQIRQNZ-AFXVXQJMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 642.79, ALogP 1.87, HBA 9, HBD 7, PSA 213.29, QED 0.1
Compound (SMILES): CC(=O)c1cc(O)c(O)cc1C[C@@H](C)[C@@H](C)Cc1cc(O)c(O)cc1C(C)=O
InChIKey: KMYXXSBBABLDMV-TXEJJXNPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.44, ALogP 3.97, HBA 6, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: YOWOQWLJRHUIFT-HDZPVEPVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 541.67, ALogP 2.01, HBA 6, HBD 5, PSA 136.04, QED 0.24
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](OC(=O)NC(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: DLJQWTYQJUYEKO-AMFMAGFRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.67, ALogP 2.37, HBA 7, HBD 5, PSA 145.27, QED 0.24
Compound (SMILES): CCCCCC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)CCCCC)c(OC(=O)CCCCC)c2)cc1OC(=O)CCCCC
InChIKey: WKJUQPWGJKDLMP-MEKGRNQZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Concentration that cause 50% activation of human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: AC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 694.95, ALogP 10.69, HBA 8, HBD 0, PSA 105.2, QED 0.06
Compound (SMILES): CC(C)CC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c2)cc1OC(=O)CC(C)C
InChIKey: RXHCTGRVFULLTF-HNRBIFIRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Concentration that cause 50% activation of human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: AC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 638.84, ALogP 8.55, HBA 8, HBD 0, PSA 105.2, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VOLFGEOAAPAUEP-ZGXWSNOMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.66, ALogP 1.22, HBA 7, HBD 6, PSA 174.96, QED 0.2
Compound (SMILES): Cc1cc2c(OC[C@H](O)CN3CC[C@@H](c4ccc5sccc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: CYRDVRSSLKLLEE-CZTZKLFOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2
InChIKey: IXQQMWIAXLMOHP-TUNPWDSISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.41, ALogP 4.18, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: FOGMNVRCPAJQDZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 591.75, ALogP 5.83, HBA 6, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AHCOOGMIZVMEKD-PKUSAGTQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 622.77, ALogP 6.77, HBA 7, HBD 1, PSA 108.51, QED 0.15
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2
InChIKey: IXQQMWIAXLMOHP-GUMHCPJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 388.41, ALogP 4.18, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CC(C)CC(CP(=O)(O)C(N)CCc1ccccc1)C(=O)O
InChIKey: NZXLYBZSLDXCGM-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.36, ALogP 2.92, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): Cc1cc2c(OC[C@H](O)CN3CC[C@@H](c4ccc5occc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: XWEQLRPOGNKSDB-CZTZKLFOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 418.54, ALogP 5.23, HBA 4, HBD 2, PSA 61.63, QED 0.45
Compound (SMILES): CC(C)CC(N)P(=O)(O)O
InChIKey: HGCAUCAWEADMPM-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 167.14, ALogP 0.49, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2cccc3ccccc23)nc2ccc(OC)cc12
InChIKey: SUGIADUIKXEYIA-ZXUYEPHHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 452.6, ALogP 6.22, HBA 4, HBD 1, PSA 45.59, QED 0.39
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: LHIFTZXHBCCRJG-QPXUXIHVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 547.7, ALogP 1.69, HBA 7, HBD 6, PSA 185.87, QED 0.12
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)CC1
InChIKey: CORPTZINLVHMSN-BDTNDASRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 612.73, ALogP 0.7, HBA 9, HBD 4, PSA 186.92, QED 0.24
Compound (SMILES): CCOC(=O)c1cccc(OCCCc2c(O)oc3ccccc3c2=O)c1
InChIKey: AFKQUVQSWBSNKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.39, ALogP 3.69, HBA 6, HBD 1, PSA 85.97, QED 0.51
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCOCc1ccccc1
InChIKey: DMHHKYIJUHAXPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: OSOBOMGYNPIPHU-TWMKSMIVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.58, ALogP 0.2, HBA 7, HBD 6, PSA 174.96, QED 0.23
Compound (SMILES): O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1
InChIKey: ZEYYDOLCHFETHQ-JOCHJYFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 655.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.44, ALogP 5.17, HBA 3, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCCNC1=NCCCN1)O2
InChIKey: ZBWDRJBBOGZQBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 316.45, ALogP 1.69, HBA 5, HBD 3, PSA 57.68, QED 0.67
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
InChIKey: QVSXOXCYXPQXMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 302.42, ALogP 1.3, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): CC(C)CC(N)P(=O)(O)CCC(=O)O
InChIKey: POFXTQBIQZMTFG-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 223.21, ALogP 1.06, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STVSJGZHUJJREA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC(O)CC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: IRAHJWRWGNKMOA-ZRBLBEILSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.64, ALogP 0.77, HBA 7, HBD 5, PSA 157.3, QED 0.27
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)C2
InChIKey: GQOKECFRMTWTNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.45, ALogP 1.71, HBA 4, HBD 3, PSA 48.45, QED 0.7
Compound (SMILES): c1ccc2c(c1)CC(CNCCCNC1=NCCCN1)O2
InChIKey: YGMSBNKOIOWIGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 288.39, ALogP 0.91, HBA 5, HBD 3, PSA 57.68, QED 0.68
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCOc1cccc([N+](=O)[O-])c1
InChIKey: IXBSFYWLMKOUDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.32, ALogP 3.42, HBA 6, HBD 1, PSA 102.81, QED 0.32
Compound (SMILES): O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: GSCKLBZEPMMUCA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.35, ALogP 4.09, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: JROBWQZZQGDCLF-QNGOZBTKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): CNC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HZVJGNOVUICAMH-NMLACTOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.57, ALogP 0.92, HBA 6, HBD 5, PSA 145.86, QED 0.3
Compound (SMILES): C[C@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
InChIKey: OLZHFFKRBCZHHT-SNVBAGLBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.28, ALogP 2.72, HBA 4, HBD 2, PSA 88.93, QED 0.52
Compound (SMILES): c1ccc2c(c1)CCC(CNCCNC1=NCCCN1)O2
InChIKey: FKZNAPFOWQIIQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.39, ALogP 0.91, HBA 5, HBD 3, PSA 57.68, QED 0.71
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCCCNC1=NCCCN1)O2
InChIKey: FGWYYRTVGNYTGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.48, ALogP 2.08, HBA 5, HBD 3, PSA 57.68, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
InChIKey: BSFGRDSSZQRZRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): COc1cccc2c1OC(CNCCCNC1=NCCCN1)CC2
InChIKey: WBQWCPFFDGOASI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCCC2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: XWQWTRWMLUVGDR-ZRBLBEILSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.64, ALogP 1.8, HBA 6, HBD 4, PSA 137.07, QED 0.34
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: UFOMEAYFPTWMDE-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.57, ALogP 0.87, HBA 6, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: TXFOUFDGVNFIGH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.9, ALogP 3.98, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1
InChIKey: IEDHIXOGGAHSLI-JCMHNJIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)c1
InChIKey: FUXHNAHZJZOIIP-JCMHNJIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: SXBZTLRVZAYLRM-PVHODMMVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 602.75, ALogP 2.6, HBA 7, HBD 5, PSA 176.92, QED 0.15
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: PUZJAABKUJYSKL-BBWFWOEESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.58, ALogP 0.15, HBA 7, HBD 5, PSA 166.17, QED 0.26
Compound (SMILES): CC(C)CC(O)P(=O)([O-])NCC(=O)[O-].[Li+].[Li+]
InChIKey: ISHYBNLQXUWLCX-UHFFFAOYSA-L
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 225.18, ALogP 0.21, HBA 3, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N(C)C)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: SWVRMSGMALJGCJ-KSZLIROESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.61, ALogP 0.49, HBA 7, HBD 4, PSA 157.38, QED 0.31
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
InChIKey: HXMIZAHWHGHSRG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory concentration against trypanothione reductase was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.05, ALogP 6.37, HBA 5, HBD 2, PSA 80.32, QED 0.17
Compound (SMILES): Cc1cc2c(OC[C@H](O)CN3CC[C@@H](c4cccc5sccc45)C[C@@H]3C)cccc2[nH]1
InChIKey: BOTRUCAWYZGOIG-XUVXKRRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): O=C1ON=C(c2ccccc2F)/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: GMOZLLMXTMENGY-LGMDPLHJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant against GST-hARLBD was measured in SC-3 cell by using [3H]testosterone as radioligand
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 336.37, ALogP 3.77, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JDCGTCRTLUOWTP-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 384.82, ALogP -0.1, HBA 10, HBD 4, PSA 128.79, QED 0.53
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1cc(-c2cccc(C(F)(F)F)c2)nc2ccc(OC)cc12
InChIKey: GSNIOJPUHLWJLE-COIZRTFASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP human Calcitonin gene-related peptide type receptor expressed in SK-N-MC neuroblastoma cell membranes
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 470.54, ALogP 6.08, HBA 4, HBD 1, PSA 45.59, QED 0.49
Compound (SMILES): CCCC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)CCC)c(OC(=O)CCC)c2)cc1OC(=O)CCC
InChIKey: KUMZNYZRVMTIQC-PSWAGMNNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Concentration that cause 50% activation of human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: AC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.73, ALogP 7.57, HBA 8, HBD 0, PSA 105.2, QED 0.14
Compound (SMILES): O=c1oc2ccccc2c(O)c1SCCOc1ccccc1
InChIKey: PFVQVVKQDJSYFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 314.36, ALogP 3.67, HBA 5, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): Fc1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2
InChIKey: NBYUCCWAUNRLOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.41, ALogP 1.44, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: RGHUNDCFCQQHBP-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.65, ALogP 1.03, HBA 7, HBD 4, PSA 157.38, QED 0.3
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)NCc3ccccc3)c2c1
InChIKey: OTXFORIDNRCPAX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory concentration against trypanothione reductase was determined
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 434.93, ALogP 4.96, HBA 4, HBD 3, PSA 75.28, QED 0.28
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XETGFITVYCWVGB-KDJFERLWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 567.09, ALogP 5.88, HBA 7, HBD 2, PSA 117.3, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(N)=O
InChIKey: XHTPNLWJKHXMSN-UBLLTGQXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 872, ALogP -1.12, HBA 10, HBD 12, PSA 360.78, QED 0.02
Compound (SMILES): Nc1c(Cl)cc(C(=O)N[C@@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: RZYIIEGPJPMBOE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 321.81, ALogP 1.68, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](NC(=O)NC(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: CQUBYVBAVDFISD-MDQASCPGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 425.58, ALogP 1.45, HBA 5, HBD 5, PSA 98.74, QED 0.41
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: BVEZVWDJQNJONB-OHRKKDJYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.56, ALogP 1.51, HBA 5, HBD 4, PSA 86.71, QED 0.49
Compound (SMILES): CC(C)C(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c2)cc1OC(=O)C(C)C
InChIKey: NARJXRQTQQRERK-PSWAGMNNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Concentration that cause 50% activation of human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: AC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 582.73, ALogP 6.99, HBA 8, HBD 0, PSA 105.2, QED 0.18
Compound (SMILES): O=c1c(CC/C(=N/O)c2ccccc2)c(O)oc2ccccc12
InChIKey: XVTUIPXGWCFDLZ-CYVLTUHYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 309.32, ALogP 3.31, HBA 5, HBD 2, PSA 83.03, QED 0.44
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cccc2c1OCC2
InChIKey: KFFIHMWULIQCHP-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(CC1CCN(C(=O)c2ccc[n+]([O-])c2)CC1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: LHVRPFUHPLSLAX-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Hras Farnesyl protein transferase (FPT)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 716.9, ALogP 6.31, HBA 4, HBD 0, PSA 80.45, QED 0.23
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: CACGBSVXIXSELL-PKUSAGTQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 577.77, ALogP 6.83, HBA 5, HBD 2, PSA 74.16, QED 0.22
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCCCN2CCCCC2)c2c1CCO2
InChIKey: GCMVERBHWCIKRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 337.85, ALogP 2.46, HBA 4, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): Nc1c(Cl)cc(C(=O)OCCCN2CCCCC2)c2c1CCO2
InChIKey: YDCBUAICJZTMGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 338.84, ALogP 2.89, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CC1(CNCCCNC2=NCCCN2)CCc2ccccc2O1
InChIKey: ZWEWVHDANSGTHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.45, ALogP 1.69, HBA 5, HBD 3, PSA 57.68, QED 0.7
Compound (SMILES): c1cnc(NCCNCC2CCc3ccccc3O2)nc1
InChIKey: CJXUXTHPYZFZPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 284.36, ALogP 1.87, HBA 5, HBD 2, PSA 59.07, QED 0.79
Compound (SMILES): CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: IJYFFYFRXXYYEZ-ZNZIZOMTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 509.65, ALogP 3.91, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KADUIVAIJUZKJS-KDJFERLWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrenergic receptor
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 532.64, ALogP 5.23, HBA 7, HBD 2, PSA 117.3, QED 0.2
Compound (SMILES): Cc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIKey: ZHQZOOCDVUROGZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus chymotrypsin-like protease by fluorescence plate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.42, ALogP 3.91, HBA 4, HBD 1, PSA 69.54, QED 0.58
Compound (SMILES): Nc1c(Cl)cc(C(=O)N[C@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: RZYIIEGPJPMBOE-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 321.81, ALogP 1.68, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): Nc1ncccn1
InChIKey: LJXQPZWIHJMPQQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 95.11, ALogP 0.06, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): O=C(CCc1c(O)c2ccccc2oc1=O)c1ccccc1
InChIKey: BLVHWCKQUXHPBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.31, ALogP 3.31, HBA 4, HBD 1, PSA 67.51, QED 0.59
Compound (SMILES): CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIKey: QKXPAKQCFJVAFI-NRFANRHFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 523.64, ALogP 3.2, HBA 7, HBD 1, PSA 71.74, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MGWAYCITAYXPEZ-FFHRXNJASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 768.88, ALogP -0.07, HBA 8, HBD 9, PSA 262.16, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XUTYIKZHTPPGMX-NPIMDBKXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 787.92, ALogP -0.98, HBA 8, HBD 10, PSA 297.88, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: MWUIKYPWHHYPCM-ZCNNSNEGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.65, ALogP 0.26, HBA 8, HBD 4, PSA 166.61, QED 0.27
Compound (SMILES): CCc1ccc2c(c1)OC(CNCCCNC1=NCCCN1)CC2
InChIKey: LLCUWOGFLPVSHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 330.48, ALogP 1.86, HBA 5, HBD 3, PSA 57.68, QED 0.67
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NC(C)(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: QZJYYDGZPKMYER-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.63, ALogP 1.7, HBA 6, HBD 5, PSA 145.86, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIKey: RVVDMLSNAOCSHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.44, ALogP 5.59, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC1(C)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: VKUCTHVTLJBHDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 344.45, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\C(O)CCC/C=N/O
InChIKey: YJXFWWJYVYDIHW-CKPPQRSSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase was evaluated in human polymorphonuclear leukocytes stimulated by calcium ionophore A-23187 for formation of 5-HETE
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 305.46, ALogP 5.17, HBA 3, HBD 2, PSA 52.82, QED 0.12
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)N[C@H]2CN3CCC2CC3)c2c1CCO2
InChIKey: BWZIVCZPLOWYGH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113808 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.36, ALogP 1.03, HBA 4, HBD 2, PSA 67.59, QED 0.8
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2
InChIKey: NYNPDVHTKWVOLU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 306.79, ALogP 2.1, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(C)CC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIKey: BXSRLPPMIBAUNG-HBMCJLEFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.69, ALogP 0.18, HBA 8, HBD 4, PSA 160.62, QED 0.27