lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12
InChIKey: XNYZVNPZYYCDAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in calf caudate homogenates.
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 447.54, ALogP 2.3, HBA 4, HBD 3, PSA 97.54, QED 0.44
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2
InChIKey: GSTSHGWHXRRCHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 183.25, ALogP 1.22, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CN(C)CC1CC2c3cccc(Cl)c3Cc3ccccc3N2O1
InChIKey: YDCWINJIBUMKOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CCCCCCCCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: DSQVQJMNJPHULB-LVZFUZTISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.51, ALogP 3.48, HBA 4, HBD 1, PSA 53.93, QED 0.54
Compound (SMILES): CCC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: IQRFTYXNMGMBEJ-SDNWHVSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.35, ALogP 1.14, HBA 4, HBD 1, PSA 53.93, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-ZDUSSCGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc3ccccc3n2)cc1
InChIKey: VFQQYQDWXYLYBQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 401.44, ALogP 1.94, HBA 6, HBD 2, PSA 108.83, QED 0.46
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)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](OC(C)=O)[C@@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-QQBIHXAQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(=O)CCCc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: KAMJCRIHZLBODN-NFBLTCAVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 636.69, ALogP 2.72, HBA 10, HBD 5, PSA 214.19, QED 0.15
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(=O)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: KKVCVEHXOKXVGW-AWCJAPIBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 608.64, ALogP 1.94, HBA 10, HBD 5, PSA 214.19, QED 0.17
Compound (SMILES): CCCCCCC(=O)CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O
InChIKey: ZNJMWBGRVAJTPL-CDHJIISDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 602.67, ALogP 2.67, HBA 10, HBD 5, PSA 214.19, QED 0.11
Compound (SMILES): COc1ccc(N2CN(CC(=O)N3CCC4(CC3)C(=O)N(C)C(=O)N4Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)cc1OC
InChIKey: LLDXCQQWICNMIB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 671.6, ALogP 3.8, HBA 7, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): Oc1cccc(Cn2nc(-c3ccccc3)nc2S)c1
InChIKey: QOXJKCYHEZRWSE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 283.36, ALogP 2.99, HBA 5, HBD 2, PSA 50.94, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC(C)(C)C
InChIKey: YFYPHPBDXAEDJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 400.91, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: SVXJLDLOAQUWHI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 286.35, ALogP 0.84, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KIVYTNANTFIVKL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 320.8, ALogP 1.49, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using BML-P125-9090 as substrate after 30 mins by microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): COC(=O)c1ccc(COC(=O)C2=C(COC(C)=O)CS(=O)(=O)[C@@H]3[C@@H](OC)C(=O)N23)cc1
InChIKey: RWLJWEJXZIOLHY-FUHWJXTLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.45, ALogP -0.05, HBA 10, HBD 0, PSA 142.58, QED 0.3
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2)nn1Cc1ccccc1
InChIKey: FFGFYLTYENUQQA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: BOKZFCGMBRCCGJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 3.25, HBA 4, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccnc2)cc1
InChIKey: YYCNZECYSJUTIY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.38, ALogP 0.79, HBA 6, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): O=C([O-])CCNC(=O)C(CC1CCCCC1)CC(CC1CCCCC1)C(=O)[O-].[Na+].[Na+]
InChIKey: JZMKLZAODSPFON-UHFFFAOYSA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.54, ALogP 4.23, HBA 3, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): O=C(O)CC(=O)NC(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: OOAVQQRJDWPIDS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of enkephalinase activity in membranes prepared from rabbit
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.42, ALogP 2.52, HBA 3, HBD 3, PSA 103.7, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XYCYXMMLIYAVMW-QZTJIDSGSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.42, ALogP 2.38, HBA 3, HBD 3, PSA 103.7, QED 0.6
Compound (SMILES): N#CCCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: RRCCFRQCCJOFPS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 3.21, HBA 3, HBD 2, PSA 90.19, QED 0.63
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: YHRYSPKQPIQJCW-CMPLNLGQSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.33, ALogP 0.67, HBA 4, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: XSGCVKOBJBNXBT-JQWIXIFHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 0.72, HBA 4, HBD 4, PSA 115.73, QED 0.42
Compound (SMILES): CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CCN(C(=O)c3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: OCODABQGCXUTLB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 582.33, ALogP 6.1, HBA 3, HBD 0, PSA 60.93, QED 0.32
Compound (SMILES): CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CCN(C(=O)CN3CCC(Cc4ccccc4)CC3)CC2)C1=O
InChIKey: BXGTWCLBVXIHEG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 624.63, ALogP 5.43, HBA 4, HBD 0, PSA 64.17, QED 0.32
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BVCSPJFFWMGXSV-SCDRESIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DPDPE from Opioid receptor delta 1 in rat brain membranes, was determined from radioreceptor assay.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 663.79, ALogP 1.25, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VTVUYFFDQHWCTJ-SCDRESIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DPDPE from Opioid receptor delta 1 in rat brain membranes, was determined from radioreceptor assay.
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UWRMXRAQAWKHPF-SCDRESIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DPDPE from Opioid receptor delta 1 in rat brain membranes, was determined from radioreceptor assay.
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 724.7, ALogP 1.87, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): Oc1c(Cc2ccccc2)ccc2ccccc12
InChIKey: CZTSOXCSVFEFIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 234.3, ALogP 4.14, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N(C)Cc3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: IOESOVUDYWYGIW-QFBILLFUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.46, ALogP 0.07, HBA 7, HBD 0, PSA 110.29, QED 0.47
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)NCc3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: MIXJQNYEKBDQJJ-MAUKXSAKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.43, ALogP -0.27, HBA 7, HBD 1, PSA 119.08, QED 0.51
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OCc3cccc(C(=O)O)c3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: BMJGMDJBNQVYDB-DOTOQJQBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.43, ALogP -0.14, HBA 9, HBD 1, PSA 153.58, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: JYZVRXBAEBBEHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of bovine cortical membranes without GTP
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 398.89, ALogP 4.19, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): CCCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: SGBZEJRVXGMMLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.91, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OCc3ccc(C(C)(C)C)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: FMIZAUIXGXOGJB-AZUAARDMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.52, ALogP 1.46, HBA 8, HBD 0, PSA 116.28, QED 0.46
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OCc3ccc(C(=O)OC(C)(C)C)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: BCCWWJOUFGODOX-AZUAARDMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.53, ALogP 1.11, HBA 10, HBD 0, PSA 142.58, QED 0.3
Compound (SMILES): Cc1ccccc1-c1nc(S)n(Cc2ccccc2)n1
InChIKey: YVVDFYIWVHEPEZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.38, ALogP 3.59, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCCC(=O)CCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O
InChIKey: DBOOHKOWZBLYTO-KMJKKAGWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 560.59, ALogP 1.5, HBA 10, HBD 5, PSA 214.19, QED 0.17
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(=O)CCc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: WWJNYURDZLBEGF-KOLYVRKVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 622.66, ALogP 2.33, HBA 10, HBD 5, PSA 214.19, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccncc2)cc1
InChIKey: BWTYNJYIHZVAOW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.38, ALogP 0.79, HBA 6, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C(=O)CCc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: XCARCOGYDPSLAM-SBWBVNQKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 636.69, ALogP 2.58, HBA 10, HBD 5, PSA 214.19, QED 0.16
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCO)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: LUKVZBZBOFMJQT-DNPGIKPUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of Squalene synthase activity in juvenile male rat liver microsomes
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.47, ALogP -0.66, HBA 10, HBD 6, PSA 217.35, QED 0.19
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)NO
InChIKey: SQKJVVHTCNZPPO-OLZOCXBDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.35, ALogP 0.82, HBA 4, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: FRHDJQUHENOISQ-CHWSQXEVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.43, ALogP 1.06, HBA 5, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NO
InChIKey: SFGUVDMMOPFBNK-BEFAXECRSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.44, ALogP 2.03, HBA 4, HBD 5, PSA 131.52, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: MSJJHLNDRMIKET-KPKJPENVSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.36, ALogP 3.65, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1nc(NCCCCCCc2ccccc2)nc(C)c1O
InChIKey: NRGYTONERIQIBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in mouse
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.42, ALogP 4.01, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CCN1C(=S)N(c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)C(=O)C1(C)C
InChIKey: AHWDHLCCXRVAIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in rat RBL-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.57, ALogP 3.45, HBA 5, HBD 1, PSA 50.26, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: XYKWNRUXCOIMFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 385.85, ALogP 3.98, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): c1ccc(Cn2ncc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1
InChIKey: CNSRUOBRAULBTH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.58, ALogP 4.79, HBA 6, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): COc1ccc(COC(=O)C2=C(COC(C)=O)CS(=O)(=O)[C@@H]3[C@@H](OC)C(=O)N23)cc1
InChIKey: AWFVUAFIHNKIHG-FUHWJXTLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.44, ALogP 0.17, HBA 9, HBD 0, PSA 125.51, QED 0.43
Compound (SMILES): Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1
InChIKey: ZZZQDZDFSDBALW-QMMMGPOBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.49, ALogP 0.79, HBA 10, HBD 6, PSA 201.75, QED 0.28
Compound (SMILES): Cc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QSMJJFQXDNSFGZ-JTQLQIEISA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.55, ALogP 1.49, HBA 10, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): CCOC(=O)COC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIKey: RWCJMEQNNGROFH-GXTWGEPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.38, ALogP -1.48, HBA 10, HBD 0, PSA 142.58, QED 0.28
Compound (SMILES): Sc1nc(-c2cccs2)nn1Cc1ccccc1
InChIKey: VUKQIJQKNREKTO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.39, ALogP 3.34, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Sc1nc(-c2cc(Cl)cc(Cl)c2)nn1Cc1ccccc1
InChIKey: MWJVAZYPNDZQAI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: WFOGFFUOUQDJDE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 243.28, ALogP 1.25, HBA 4, HBD 1, PSA 86.46, QED 0.79
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: ICCHAXTXJXQCRL-BTMZFSHUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.48, ALogP 5.38, HBA 5, HBD 3, PSA 86.99, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: WFMWBMYZSQXRRK-CQNOQWDGSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 538.77, ALogP 9.61, HBA 5, HBD 3, PSA 86.99, QED 0.08
Compound (SMILES): O=C(OCCCCCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: XPSQLJPYMGXWMB-UHFFFAOYSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.38, ALogP 3.76, HBA 5, HBD 3, PSA 86.99, QED 0.39
Compound (SMILES): Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: GCOANCQEKIHPTN-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.49, ALogP 1.12, HBA 9, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): COC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIKey: QZZSLQHZZRSQCE-GXSJLCMTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.32, ALogP -1.41, HBA 8, HBD 0, PSA 116.28, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIKey: HNXMWPLUNLWEAN-CMPLNLGQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.35, ALogP -1.02, HBA 8, HBD 0, PSA 116.28, QED 0.46
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)NCCCC(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: MGQIJLOBOIEILU-MAUKXSAKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.51, ALogP -0.35, HBA 9, HBD 1, PSA 145.38, QED 0.29
Compound (SMILES): Cc1ccc(OC[C@@H]2CCCN2C)cn1
InChIKey: TVHADAVXMVXMBF-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4OS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: UWIVQQLNASJYQV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 752.53, ALogP 8.73, HBA 10, HBD 2, PSA 131.89, QED 0.13
Compound (SMILES): CC(=O)N/N=C1\CC2(CCN(C)CC2)OC1C
InChIKey: YGQNHZJVJGFHQT-SDNWHVSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 0.75, HBA 4, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC(C)(C)C)C(=O)NO)cc1
InChIKey: NEQFZTMOZHEVSJ-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.53, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CCC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: WMGKYBYVBSCKIZ-XCWJXAQQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC2CCCCC2)CC(=O)NO)cc1
InChIKey: SFKKAERKHIUEOG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.47, ALogP 2.16, HBA 5, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CN1C2CCCC1C(OC(=O)c1ccccc1)C2
InChIKey: ARWACDLWRNGONO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The binding affinity was measured as inhibition of binding of [3H]- quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in membranes of CHO cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: YWGRCFRASVBSOU-NSHDSACASA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.46, ALogP 0.73, HBA 9, HBD 6, PSA 201.75, QED 0.29
Compound (SMILES): Sc1nc(-c2ccco2)nn1Cc1ccccc1
InChIKey: MWLYWGIDQQENNN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 257.32, ALogP 2.88, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCCSc1c(N)nc(N)nc1O
InChIKey: RPXDQPDLDPKBHG-VIFPVBQESA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.55, ALogP 1.49, HBA 10, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): Oc1c2nc(S)nc-2nc2n1CCS2
InChIKey: BCOJFIZGWNFMNI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 226.29, ALogP 0.88, HBA 7, HBD 2, PSA 63.83, QED 0.52
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1nc(O)c2nc(O)nc-2[nH]1
InChIKey: RTIQBDNKDAPDNM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 77840 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.3, ALogP 0.69, HBA 7, HBD 3, PSA 129.06, QED 0.61
Compound (SMILES): COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: DQHKQRXAVNDAFY-UWXQCODUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity af the compound towards cathepsin D
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 889.63, ALogP 8.03, HBA 8, HBD 2, PSA 134.71, QED 0.09
Compound (SMILES): COc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: KFECAAIEDLDQPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): O=C(c1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: TVPYSIMEYHFHLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.5, ALogP 5, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CC(C)C)C(=O)NO)cc1
InChIKey: QXKPLUFQYAQXMP-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 407.49, ALogP 2.2, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC2CCCCC2)cc1
InChIKey: ACNMHGIRAHNELL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)NO)cc1
InChIKey: YPCPCLGFXANQDQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 330.41, ALogP 1.24, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1
InChIKey: NQIQMFMYULMMGE-VIFPVBQESA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor. 
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.52, ALogP 1.18, HBA 10, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(S)n(Cc3ccccc3)n2)cc1
InChIKey: DUOJFQDFAUWFID-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.35, ALogP 4.3, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(Nc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: VIDNPNWVAFWCNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.44, ALogP 4.37, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccccc1C#CCO/N=C1\CN2CCC1C2
InChIKey: WUUNJWKXMYQQPX-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): Fc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: IGNCXXVRIFRQNM-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 258.3, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): Fc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: LBEPAYHAANAFQE-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 258.3, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3)sc2c1
InChIKey: CTLQGVXWHDWSTQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 505.45, ALogP 7.41, HBA 6, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCOc2ccc(cc2)C[C@H]([C@H](O)CN2CCCC[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: UKHWRIRAODZHTP-RAKSCHNQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 544.74, ALogP 2.55, HBA 6, HBD 4, PSA 120, QED 0.45
Compound (SMILES): O=C1c2ccccc2C2(c3cccc([N+](=O)[O-])c3)SCCN12
InChIKey: KIKNGMWNLLPEJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.35, ALogP 3, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): O=C1c2ccccc2C2(c3cccc(C(F)(F)F)c3)SCCN12
InChIKey: NQVXOEUFOSNBEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 335.35, ALogP 4.11, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1cccc2c(=O)n3c(nc12)-c1[nH]c2ccccc2c1CC3
InChIKey: HUQHSJJIKVPMHA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): CCCCc1nc(O)c2c[nH]nc2n1
InChIKey: ZLIATIQTXWLKGR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.22, ALogP 1.4, HBA 4, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): Fc1ccccc1C#CCO/N=C1\CN2CCC1C2
InChIKey: OESVJCHGVUTKBW-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 258.3, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFLSUTLOMIEDAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.52, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): O=C1c2ccccc2[C@@]2(c3cccc4ccccc34)SCCN12
InChIKey: SPRYWRQUZPBNHD-HXUWFJFHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CC(C)(C)C)C(=O)NO)cc1
InChIKey: ZGRVOFLPJDUPKV-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.52, ALogP 2.59, HBA 6, HBD 2, PSA 108.83, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CCCCN(C)C)C(=O)NO)cc1
InChIKey: ZCIXKXJJBYSJKM-HXUWFJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.56, ALogP 1.89, HBA 7, HBD 2, PSA 112.07, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCc2ccccc2)CC(=O)NO)cc1
InChIKey: HQBHGTOYWBOXIB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.45, ALogP 1.82, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CN1C2CCCC1C(OC(=O)OCC(Cl)(Cl)Cl)C2
InChIKey: RZSWLEFBXTVYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The binding affinity was measured as inhibition of binding of [3H]- quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in membranes of CHO cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 316.61, ALogP 3.14, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)C1CCCCC1)C2
InChIKey: OALBGXZFCMPEGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The binding affinity was measured as inhibition of binding of [3H]- quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in membranes of CHO cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 251.37, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1cccc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: FQVDJZWFSZSGGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibitory activity against HIV-1 Reverse Transcriptase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCc1nc(O)c2c[nH]nc2n1
InChIKey: GECPKVWDUUIBPL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.17, ALogP 0.62, HBA 4, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): COc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: DMFYILRTMAAJKX-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: IXGXJDIVBXQPOH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.37, ALogP 7.73, HBA 5, HBD 2, PSA 62.22, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Sc1nc2ccccc2s1
InChIKey: TXRBTOGSOZZLKW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.4, ALogP 7.02, HBA 5, HBD 2, PSA 62.22, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: DPCYVTLHSJTHTE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.81, ALogP 7.37, HBA 5, HBD 2, PSA 62.22, QED 0.32
Compound (SMILES): CCCCc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
InChIKey: LNBVHJLZRNNBFZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.91, ALogP 6.8, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
InChIKey: IOUZABLRGQPIJC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.91, ALogP 6.76, HBA 2, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XOIYTVPNOPJGPV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.9, ALogP 7.13, HBA 2, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): NCCCCCCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIKey: PITNZYLLYYNQQR-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 280.37, ALogP 1.54, HBA 4, HBD 3, PSA 98.57, QED 0.56
Compound (SMILES): CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: XXHNUNHQSBTARI-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 468.59, ALogP 4.5, HBA 5, HBD 2, PSA 88.1, QED 0.45