lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(C)(C)C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: CXCNFAISVBZBQV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO),
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 310.44, ALogP 5.66, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QBHIOYZCUZBIEN-MDASVERJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate receptor 2 subtypes expressed in RGT cells.
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-]
InChIKey: MFVBHPGAAACVCQ-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 604.84, ALogP 5.33, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N=C(N)NCCCNCc1c[nH]c2ccccc12
InChIKey: MATURKKSYUGPNH-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 245.33, ALogP 1.13, HBA 2, HBD 5, PSA 89.72, QED 0.3
Compound (SMILES): NCCNCc1ccc2ccccc2c1
InChIKey: RLFAMUCYODOFTP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 200.28, ALogP 1.89, HBA 2, HBD 2, PSA 38.05, QED 0.74
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ODAJGMHJQWCVQY-OZNIXHKMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.74, ALogP 5.85, HBA 4, HBD 4, PSA 124.18, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: FPXJIRSUGPCTBC-QQSVUBKYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.61, ALogP 2.55, HBA 6, HBD 5, PSA 144.83, QED 0.22
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: GKRYJGINNGBFGV-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 550.7, ALogP 2.86, HBA 6, HBD 0, PSA 100.54, QED 0.19
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2c(C)cccc2C)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RQQIQUQRTVOJTM-FULLSBAXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.73, ALogP 6.08, HBA 3, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-]
InChIKey: RYZOWOQKAAGDBB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 618.86, ALogP 5.65, HBA 4, HBD 0, PSA 74.76, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NNCC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RRJKDPKIORLJNC-BXFSUTSLSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Neurotensin receptor binding affinity by displacement of [3H]- neurotensin
Measurement: Ki = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 824.08, ALogP 2.93, HBA 10, HBD 8, PSA 232.29, QED 0.06
Compound (SMILES): N#CN1CC(OCC2CCCCC2)C1
InChIKey: YQKMEJDAMLDEFV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 194.28, ALogP 1.75, HBA 3, HBD 0, PSA 36.26, QED 0.64
Compound (SMILES): CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
InChIKey: LFBZZHVSGAHQPP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.33, ALogP 2.77, HBA 5, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: LNOUSIQMHQJZBP-WIOYSNFSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.53, ALogP 3.19, HBA 5, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc3ccccc23)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: FWCQVBZMZSRSKB-HRHHFINDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.74, ALogP 6.61, HBA 3, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: YKDJPMMXYREXJX-NIDLKEISSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.54, ALogP 2.36, HBA 7, HBD 5, PSA 153.12, QED 0.18
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VWSKELFLZFKMMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 396.96, ALogP 5.28, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: HKGUEYWZKLSNKN-KWXIBIRDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.69, ALogP 5.33, HBA 4, HBD 3, PSA 119.29, QED 0.33
Compound (SMILES): CCCCCCCCCC(O)CC(=O)N[C@H]1CCOC1=O
InChIKey: RGTXFFYJJNWEPV-KZUDCZAMSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 299.41, ALogP 2.31, HBA 4, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): N=C(N)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: OKZDWRBUGLKICO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 268.36, ALogP 1.85, HBA 2, HBD 2, PSA 56.35, QED 0.65
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: BDVACXGBIHLFIX-QQSVUBKYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki = 4107 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.53, ALogP 3.49, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: SJDOMIRMMUGQQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCCCCC(=O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LHFXTLCYZARWLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 333.43, ALogP 5.58, HBA 3, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: IVVIGKFVPVPXEY-OZNIXHKMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 522.73, ALogP 5.58, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2)CC1
InChIKey: SBMUIESOBCIJNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCNCC1
InChIKey: OQFOIKSARZMXEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.71, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): N#CN1CC(OCc2ccccc2)C1
InChIKey: FYNJJNPBLZGHGM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 188.23, ALogP 1.37, HBA 3, HBD 0, PSA 36.26, QED 0.67
Compound (SMILES): N#CN1CCCC1CNS(=O)(=O)c1ccccc1
InChIKey: HLIKHCMPVITABX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 265.34, ALogP 0.91, HBA 4, HBD 1, PSA 73.2, QED 0.82
Compound (SMILES): CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 5.65, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O
InChIKey: DFPYHQJPGCODSB-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.41, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccn2)CC1
InChIKey: YFQVEXXLLCTPSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCN(C#N)CC
InChIKey: ZZTSQZQUWBFTAT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 98.15, ALogP 0.81, HBA 2, HBD 0, PSA 27.03, QED 0.38
Compound (SMILES): N#CN1CCCC1
InChIKey: QJRYYOWARFCJQZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 96.13, ALogP 0.56, HBA 2, HBD 0, PSA 27.03, QED 0.41
Compound (SMILES): CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: FXCMGCFNLNFLSH-JTQLQIEISA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 241.29, ALogP 0.96, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: KYGIKEQVUKTKRR-LBPRGKRZSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 269.34, ALogP 1.74, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: XMKDGSRADZHPTC-MVERNJQCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.68, ALogP 5.59, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2ccc(F)cc2)cc(C(C)(C)C)c1O
InChIKey: AUOKEZXZYUROIC-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.46, ALogP 6.3, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cc3ccccc3[nH]2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: DTHLOBYXEMQYBV-CERRFVOPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.71, ALogP 5.94, HBA 3, HBD 4, PSA 111.29, QED 0.22
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: WHHWDHNQTWOJFL-PFATUAPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.5, ALogP 3.18, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): N=C(N)NCCCNCc1ccc2ccccc2c1
InChIKey: LKKYDDAHTSVNFP-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 256.35, ALogP 1.8, HBA 2, HBD 4, PSA 73.93, QED 0.36
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccn3)CC1)=CCC2
InChIKey: LFPMDBSDZKZDIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 363.5, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(/C=C/c2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: JHLCBEICWMJALX-ULNYTKQRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 520.71, ALogP 5.96, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): NCCCNCc1c[nH]c2ccccc12
InChIKey: KZPFBRMLYBRLSN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.29, ALogP 1.61, HBA 2, HBD 3, PSA 53.84, QED 0.65
Compound (SMILES): N#CN1CCC(NC(=O)c2ccccc2)C1
InChIKey: TVMSXSKMOZBDQG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 215.26, ALogP 0.97, HBA 3, HBD 1, PSA 56.13, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2OC)CC1
InChIKey: QSSXSMKCIZLOKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: PHSRRHGYXQCRPU-AWEZNQCLSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 297.4, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: YQFJJDSGBAAUPW-INIZCTEOSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.45, ALogP 3.3, HBA 4, HBD 1, PSA 72.47, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCC2=CCCc3cccc(OC)c32)CC1
InChIKey: VMCRBYMNSSSNGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): Cn1nnnc1C(/C=C/C(O)CC(O)CC(=O)[O-])=C1c2ccc(F)cc2-c2cc(F)ccc21.[Na+]
InChIKey: GCIBQRLCDATMJF-KQGICBIGSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase
Measurement: IC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 454.43, ALogP 2.57, HBA 7, HBD 3, PSA 121.36, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCC2=CCCc3ccccc32)CC1
InChIKey: PIZXFQUYIGDMKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Cc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: KFCGJOUPNCPHDL-NOOIUNMQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.53, ALogP 3.49, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1cccc(-c2ccsc2)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: SIQAXTKFLDLSOX-AOHZBQACSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.71, ALogP 5.52, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3
InChIKey: SMGACXZFVXKEAX-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Activity at recombinant GluA1 receptor flip isoform expressed in Xenopus oocytes co-expressing gamma2-TARP assessed as effect on glutamate/trichloromethiazide-induced current
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.39, ALogP 2.34, HBA 5, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2cc(Cl)ccc2s1
InChIKey: VEDCJEFSBWHESB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.82, ALogP 3.57, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(NCCCn1ccnc1)c1sc2ccccc2c1Cl
InChIKey: NSZMAPXYHRDBAA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.82, ALogP 3.57, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): N#CN1CCC(NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): CCCCCC(=O)c1cccc(OCc2cccc(C#N)c2)c1
InChIKey: LOOSJDMFVNTZEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.39, ALogP 4.9, HBA 3, HBD 0, PSA 50.09, QED 0.51
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: ASPDVTPYWFOWKG-SANMLTNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.59, ALogP 3.9, HBA 3, HBD 3, PSA 110.73, QED 0.2
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(F)c(F)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: WINRLOCWLXPBMD-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 584.71, ALogP 4.35, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: ZZJYIKPMDIWRSN-HWBMXIPRSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cc(OC)ccc2OC)CC1
InChIKey: PEPKMSKYYWMLTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.57, ALogP 4.64, HBA 5, HBD 0, PSA 34.17, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RTTLUSMWCVHYGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit binding of radioligand [3H]8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ZVCHAVSCMLWXRD-KWXIBIRDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.69, ALogP 5.27, HBA 4, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2Cl)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: TZHSKYKMJBHKLJ-NIDLKEISSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.95, ALogP 3.84, HBA 4, HBD 4, PSA 98.66, QED 0.32
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: CCMLFCPHJPWXFB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 291.35, ALogP 2.64, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): N#CN1CCC(CNS(=O)(=O)c2ccccc2)C1
InChIKey: RUHJZXDUKDCUQP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.34, ALogP 0.77, HBA 4, HBD 1, PSA 73.2, QED 0.82
Compound (SMILES): N#CN1Cc2cc3ccccc3nc2C1
InChIKey: KLQYVOXLSMHROZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 195.22, ALogP 2.03, HBA 3, HBD 0, PSA 39.92, QED 0.6
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: DFHTYEKEXQDADI-YNJKOYDBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.64, ALogP 4.17, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-]
InChIKey: LUHVXLDRCSBAGD-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 632.89, ALogP 5.96, HBA 4, HBD 0, PSA 74.76, QED 0.14
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: MJFPGENURPJQLI-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 704.96, ALogP 7.65, HBA 4, HBD 0, PSA 74.76, QED 0.07
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1cccc(-c2ccccc2)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: VYRNNIARONKBRB-UODIDJSMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.68, ALogP 5.46, HBA 3, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): N#CN1CCC(COCc2ccccc2)C1
InChIKey: JOXOPPDPWDHDAQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 2.01, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): N#CN1CCC(NC(=O)OCc2ccccc2)C1
InChIKey: YRVGOKKZUPVDNC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against Human Cathepsin K using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 245.28, ALogP 1.47, HBA 4, HBD 1, PSA 65.36, QED 0.82
Compound (SMILES): CC(C)c1cc(/C=C/c2cccnc2)cc(C(C)C)c1O
InChIKey: HROSMMTTXLTWAH-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.4, ALogP 5.2, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): CCCCC(O)c1cccc(OCc2ccccc2CO)c1
InChIKey: WAHJNUHADGZMJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.4, ALogP 3.98, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): Cn1nnnc1C(/C=C/C(O)CC(O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: NTDIRNUKAZNMSW-ASTDGNLGSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.45, ALogP 2.59, HBA 7, HBD 3, PSA 121.36, QED 0.42
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: UZLLJEIQEDPUMV-UODIDJSMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 562.72, ALogP 4.64, HBA 6, HBD 4, PSA 149.96, QED 0.22
Compound (SMILES): CCc1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: DUMYSQKMPCEFCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit wild type resistant (WT) reverse transcriptase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 262.36, ALogP 4.41, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(NCCCCCCCCn1ccnc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: OLBZGXHQSAAMKM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.9, ALogP 4.79, HBA 3, HBD 2, PSA 62.71, QED 0.5
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RZFXBBCSOPZCEJ-RMTZWNOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 529.12, ALogP 6.11, HBA 3, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RQBUQSJYJPOWOP-UODIDJSMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.69, ALogP 5.16, HBA 4, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): CCCc1ccc(CC[C@H](C[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: UXFNMUGVMKCZTP-NZJKTDFXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.65, ALogP 5.47, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.[Br-].[Br-]
InChIKey: UCLWGJQDQWRLDK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 612.82, ALogP 5.53, HBA 4, HBD 0, PSA 74.76, QED 0.13
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: KYNMWSRJPWQATB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 654.9, ALogP 6.5, HBA 4, HBD 0, PSA 74.76, QED 0.11
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: CBUWXPQCZJPYRM-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 626.84, ALogP 5.86, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: RAQIIXZOPAVKFU-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 626.84, ALogP 5.86, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: JJIIYULDEGYNEW-CMTIAEDTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 524.7, ALogP 5.37, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): CCCCCC(O)c1cccc(OCc2cccc(C(=O)OC)c2)c1
InChIKey: KCQSBXMEYVWWJK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO),
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 4.67, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: BFZBURHQXJMONE-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 598.79, ALogP 5.23, HBA 4, HBD 0, PSA 74.76, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: AQWVHGHDBGJIRE-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 598.79, ALogP 5.23, HBA 4, HBD 0, PSA 74.76, QED 0.14
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: DLHFXODLXJAOSF-XRODADMRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 475.5, ALogP 3.09, HBA 6, HBD 4, PSA 141.8, QED 0.22
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O
InChIKey: ZDFWMZOVILGQKY-HRHHFINDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.72, ALogP 6.89, HBA 4, HBD 3, PSA 108.39, QED 0.19
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIKey: WWRZCSYJKWXOGQ-CKIYMEHHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.74, ALogP 7.49, HBA 3, HBD 3, PSA 95.5, QED 0.19
Compound (SMILES): COc1ccc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIKey: KEMYDSIZEFZYSK-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.49, ALogP 6.17, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2ccc(Cl)s2)cc(C(C)(C)C)c1O
InChIKey: RLKISLJTVCVCFO-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against lipoxygenase from human leukocytes was determined
Measurement: IC50  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 348.94, ALogP 6.87, HBA 2, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2cccs2)cc(C(C)(C)C)c1O
InChIKey: CKAKSCVNHQGCEA-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.49, ALogP 6.22, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): O=C(NCCCCCn1ccnc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: STZNGZKDHPOTHR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.82, ALogP 3.62, HBA 3, HBD 2, PSA 62.71, QED 0.65
Compound (SMILES): CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: WHFRDXVXYMGAJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.22, ALogP 4.72, HBA 5, HBD 2, PSA 71.18, QED 0.71
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: BIIVYFLTOXDAOV-PXAZEXFGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged human CDK1 expressed in baculovirus expression system using histone H1 as substrate incubated for 45 mins in presence of [gamma-33P]ATP by liquid scintillation counter method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YASVRZWVUGJELU-MDASVERJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccc(F)cc2)cc1)C[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: OOIUXDQSIJNJIF-FATZWSQISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 532.66, ALogP 6.32, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NNCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MMRWVEGQCFSQTQ-PAGGWMLNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Neurotensin receptor binding affinity by displacement of [3H]- neurotensin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 747.93, ALogP 1.74, HBA 11, HBD 8, PSA 241.52, QED 0.08
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: WILLZMOKUUPJSL-AWEZNQCLSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.41, ALogP 3.34, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N/C=C/C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MQPSRBUOULZMNK-FLNNRAHFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Neurotensin receptor binding affinity by displacement of [3H]- neurotensin
Measurement: Ki = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 758.96, ALogP 3.14, HBA 10, HBD 7, PSA 229.49, QED 0.07
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1
InChIKey: SPPOJDUVCYOHJP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.84, ALogP 3.88, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes by radiometric method
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: KLPLOGXKUWGLSE-XRODADMRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 448.49, ALogP 3.32, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: VXDKQRWTOJFQKH-BJZITVGISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.4, ALogP 1.22, HBA 5, HBD 5, PSA 118.89, QED 0.39
Compound (SMILES): O=C(O)C1=NN2C(=O)Nc3cc(Cl)ccc3C2C1
InChIKey: OWXURGXAWBPHEV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.66, ALogP 2.07, HBA 3, HBD 2, PSA 82, QED 0.82
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA after 60 mins pre-incubation
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC(CCNC(=O)c1cc2cc(Cl)ccc2[nH]1)n1ccnc1
InChIKey: WCBYXJZUWFAXOF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.79, ALogP 3.4, HBA 3, HBD 2, PSA 62.71, QED 0.76
Compound (SMILES): O=C(NCCCCn1ccnc1)c1ccc(Cl)nc1
InChIKey: CBURPOKOFXVAQI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.74, ALogP 2.14, HBA 4, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: QTYYFVPOZUEIJQ-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 676.9, ALogP 7.01, HBA 4, HBD 0, PSA 74.76, QED 0.08