lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@]1(C(=O)O)C2C(C[C@H]1O)[C@@H]2C(=O)O
InChIKey: NTPXNEQCDPWJQA-SJFCMNACSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKPIUTPQBDXSRH-KYFHLAJPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 918.07, ALogP 0.72, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHXFKYMOYNWTDU-LJVKMUTESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 868.01, ALogP -0.44, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PPISUPSPKCHLKT-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 812.33, ALogP 1.34, HBA 8, HBD 10, PSA 275.09, QED 0.03
Compound (SMILES): N[C@@]1(C(=O)O)CC2CC1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-JYLBIAAUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): N#CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZDRWLGHFJFKMFH-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 710.8, ALogP -0.48, HBA 8, HBD 10, PSA 289.65, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NTLXAVKHHNPHLL-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 701.79, ALogP -1.4, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1
InChIKey: VZCIAZMKVAJRCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 342.44, ALogP 4.71, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PRCMOLNMVBSDRO-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 753.79, ALogP 0.56, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: WFSGQIXIGIQILN-LVYIWIAJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 598.19, ALogP 7.18, HBA 5, HBD 2, PSA 74.16, QED 0.2
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIKey: OUDWCNZTASZGHL-PKUSAGTQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 588.75, ALogP 6.39, HBA 6, HBD 2, PSA 97.95, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XCXOPMSFLOPCFL-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 727.87, ALogP 0.44, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FZMMHTRNAWCOMM-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 727.87, ALogP 0.59, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
InChIKey: HRYLQFBHBWLLLL-AHNJNIBGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) incubated for 30 mins
Measurement: EC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
InChIKey: VHYJQKUBUIGDCY-PKUSAGTQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 593.77, ALogP 6.53, HBA 6, HBD 2, PSA 83.39, QED 0.21
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: WJRKWJSQVYFSFK-PKUSAGTQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 607.75, ALogP 6.25, HBA 7, HBD 2, PSA 92.62, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIKey: OBVUZKZJWYCTTA-WQBMDMGNSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 613.8, ALogP 7.68, HBA 5, HBD 2, PSA 74.16, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CZLALGVBUDRCJM-FWEHEUNISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 714.79, ALogP -1.91, HBA 8, HBD 11, PSA 308.95, QED 0.02
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWRUHFMBKCOVAZ-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 713.84, ALogP 0.05, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NAEZHDBXDQXCIQ-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 713.84, ALogP 0.2, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-AAGWESIMSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): COCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SOPYHFQNBMKJEU-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 715.82, ALogP -0.96, HBA 8, HBD 9, PSA 277.59, QED 0.03
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: QKVUBIOLQLJVKI-WJDWOHSUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.41, HBA 3, HBD 3, PSA 91.42, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)CCCC3)C(=O)N2
InChIKey: UYARELCPLIZIEQ-GDNBJRDFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 415.47, ALogP 2.05, HBA 4, HBD 4, PSA 142.35, QED 0.55
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LFXDKGYPGBYESW-RBUKOAKNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for inhibitory activity against recombinant human Calpain 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.49, ALogP 1.05, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): CSCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VDEUVZJQPRWULE-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 731.88, ALogP -0.24, HBA 8, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NPVNOTIZHSHLKZ-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 818.36, ALogP 1.12, HBA 8, HBD 10, PSA 282.93, QED 0.03
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2
InChIKey: WEEGIHLRCOYVPM-GDNBJRDFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 380.4, ALogP 3.1, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SQKAQIVUMGJDFA-FIBZEHAKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 952.09, ALogP 1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AUPOJQYWSLXSAP-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 796.33, ALogP 1.5, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: JAXIKFIDJJLTAT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 575.71, ALogP 5.94, HBA 6, HBD 2, PSA 111.3, QED 0.19
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])c(OC)c1
InChIKey: BTYBILKFYYEYRM-PKUSAGTQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 638.77, ALogP 6.44, HBA 8, HBD 2, PSA 126.53, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJRYSELENYTFKR-BBACVFHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 775.92, ALogP 1.24, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VLXDEFRTAJLNNA-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 761.89, ALogP 0.85, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PJDCKQFLLOIVHJ-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 747.86, ALogP 0.92, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RQIFYTAAHPOYSP-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 729.84, ALogP -0.62, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CSc1ccnc(C[S+]([O-])c2nc3cc(OC(C)C)ccc3[nH]2)c1
InChIKey: IJZKZDQFCCDLFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CC1CCCCC1(c1ccccc1)N1CCCCC1
InChIKey: CBVUKHMVMNBFQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum (in vitro)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-MRXNPFEDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2[C@@H](O)CC1N2C
InChIKey: LIYDQJCDMBBSPX-IHXHZNKUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-WBMJQRKESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Reuptake inhibitory activity against NE transporter
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-BZORQXCASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: FIJOQRLYVALYIU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 364.32, ALogP 5.92, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-BLLLJJGKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Reuptake inhibitory activity against NE transporter
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR gamma
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR gamma
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for it's antagonist activity against Ser152 and Thr175 (Metabotropic glutamate receptor 5)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: PNEHBGJVHOWVCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): O=C(O)c1ccc(C(=O)O)nc1
InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13674
Assay: Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origami B(DE3) pre-incubated for 2 mins followed by alpha-ketoglutarate addition using dansylGlyProProGlyOEt substrate in Tris-HCl buffer at pH 7.8 at 30 degC by HPLC based Cheng-Prussoff equation method
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR gamma
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR gamma
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): NC1=NCCSCC1
InChIKey: VXILVSMPTBRDEC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O
InChIKey: PSFQMRKUJZUIRS-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibitory activity was determined against bovine liver beta galactosidase
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 280.28, ALogP -1.32, HBA 7, HBD 5, PSA 114.54, QED 0.46
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Zn2+
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): OC1C(O)C2N=C(Nc3ccccc3)OC2C1O
InChIKey: KKMTTWOORXFHAR-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibitory activity was determined against bovine liver beta galactosidase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 250.25, ALogP -0.68, HBA 6, HBD 4, PSA 94.31, QED 0.53
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR gamma
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): NC1=NCCOCC1
InChIKey: IJBIVIJNRYYPRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1
InChIKey: SNLNBLRAKFOCGE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 621.78, ALogP 5.51, HBA 6, HBD 2, PSA 107.82, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: GJSIQLZDGMIVKC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 606.77, ALogP 4.98, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: MWOOWQMUFWOYRV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 592.74, ALogP 4.72, HBA 6, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IGSPGKUFVFMXQE-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 721.85, ALogP -1.17, HBA 8, HBD 9, PSA 285.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XVPBPJWOKGRCPR-TUJDOMBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 791.91, ALogP 0.21, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-MNUOIFNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWOSGQNOKLOKP-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YDQIBTSSHWCIEQ-OHBKMZHCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 853.99, ALogP -0.83, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): NC(CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEOUPURBSIPXLE-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 711.83, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SCZDZQFTMOOIDO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 592.74, ALogP 6.01, HBA 6, HBD 2, PSA 104.58, QED 0.17
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@]1(C(=O)O)C2C(C[C@H]1O)[C@@H]2C(=O)O
InChIKey: NTPXNEQCDPWJQA-SJFCMNACSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist potency against cloned Metabotropic glutamate receptor 8 (mGluR-8).
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKPIUTPQBDXSRH-KYFHLAJPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 918.07, ALogP 0.72, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHXFKYMOYNWTDU-LJVKMUTESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 868.01, ALogP -0.44, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PPISUPSPKCHLKT-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 812.33, ALogP 1.34, HBA 8, HBD 10, PSA 275.09, QED 0.03
Compound (SMILES): N[C@@]1(C(=O)O)CC2CC1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-JYLBIAAUSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): N#CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZDRWLGHFJFKMFH-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 710.8, ALogP -0.48, HBA 8, HBD 10, PSA 289.65, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NTLXAVKHHNPHLL-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 701.79, ALogP -1.4, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PRCMOLNMVBSDRO-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 753.79, ALogP 0.56, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: WFSGQIXIGIQILN-LVYIWIAJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 598.19, ALogP 7.18, HBA 5, HBD 2, PSA 74.16, QED 0.2
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIKey: OUDWCNZTASZGHL-PKUSAGTQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 588.75, ALogP 6.39, HBA 6, HBD 2, PSA 97.95, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XCXOPMSFLOPCFL-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 727.87, ALogP 0.44, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FZMMHTRNAWCOMM-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 727.87, ALogP 0.59, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
InChIKey: HRYLQFBHBWLLLL-AHNJNIBGSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 Mur A in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
InChIKey: VHYJQKUBUIGDCY-PKUSAGTQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 593.77, ALogP 6.53, HBA 6, HBD 2, PSA 83.39, QED 0.21
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: WJRKWJSQVYFSFK-PKUSAGTQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 607.75, ALogP 6.25, HBA 7, HBD 2, PSA 92.62, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIKey: OBVUZKZJWYCTTA-WQBMDMGNSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 613.8, ALogP 7.68, HBA 5, HBD 2, PSA 74.16, QED 0.15