lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChIKey: HLIBJQGJVDHCNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 262.33, ALogP 1.95, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O
InChIKey: NMYAHEULKSYAPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 345.41, ALogP -0.67, HBA 9, HBD 0, PSA 89.15, QED 0.64
Compound (SMILES): Cc1ccc(/C=C2/C(=O)C3(C)CCC2C3(C)C)cc1
InChIKey: HEOCBCNFKCOKBX-SDNWHVSQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 254.37, ALogP 4.4, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YYFGRAGNYHYWEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 282.77, ALogP 1.79, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: NSQLIUXCMFBZME-MPVJKSABSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3080.5
Compound (SMILES): COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c3ccccc3CC2)cc1.CS(=O)(=O)O
InChIKey: RAHJASYQAFJPFD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [2,4,6,7-3H]-estradiol from estrogen receptor in immature rat uterine cytosol by dextran-coated charcoal-adsorption assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.58, ALogP 5.91, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1
InChIKey: TYWUGCGYWNSRPS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.52, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FVZJIAUYFDQQKJ-DQEYMECFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.64, ALogP 4.45, HBA 6, HBD 1, PSA 80.23, QED 0.54
Compound (SMILES): CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1
InChIKey: ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.5, ALogP 3.13, HBA 6, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIKey: IWCWQNVIUXZOMJ-MISYRCLQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 4.15, HBA 3, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1cccnc1
InChIKey: NCYVXEGFNDZQCU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 178.24, ALogP 1.56, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCN1CCNCC21
InChIKey: SCVCXWHEHAKJCG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 41706 nM (pChEMBL 4.380000114440918)
Descriptors: MW 188.27, ALogP 1.19, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: AGAHNABIDCTLHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 355.45, ALogP 4.08, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): C[N+](C)(C)NCCC(=O)[O-]
InChIKey: PVBQYTCFVWZSJK-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.19, ALogP -1.66, HBA 3, HBD 1, PSA 52.16, QED 0.38
Compound (SMILES): N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
InChIKey: YNCLPFSAZFGQCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.39, ALogP 3.05, HBA 4, HBD 8, PSA 150, QED 0.25
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21C
InChIKey: IWSXBCZCPVUWHT-VIFKTUCRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR in human T47D cells using p-nitrophenyl phosphate as substrate assessed as induction of alkaline phosphatase activity incubated for 72 hrs followed by substrate addition measured after 24 hrs by alkaline phosphatase assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.51, ALogP 4.27, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1
InChIKey: XMSXOLDPMGMWTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 397.46, ALogP 3.06, HBA 7, HBD 1, PSA 82.45, QED 0.69
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)c2ccccc2)nc2ccccc21
InChIKey: URKYHIKBPIMJCN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: In Vitro Enzyme Assay: In vitro enzyme assays were conducted via the Ba(OH)2 precipitation method of Wang et al. (32) using recombinant human PDE11A4, PDE10A1, PDE5A1, PDE6C, PDE8A (BPS Bioscience Inc.), PDE7A (BIOMOL International), and PDE4A10 enzymes (gift from HengmingKe), in the presence of 100 nM cGMP, 30 nM cAMP, 500 nM cGMP, 1.7 μM cGMP, 10 nM cAMP, 15 nM cAMP, and 625 nM cAMP, respectively. Inhibitor concentrations that reduce enzyme activity by 50% (IC50) are presented. The values are means of at least three independent experiments.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 4.08, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCOCC2)cc(C(C)(C)C)c1O
InChIKey: FHIRILMXIWNDLT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in BL21 cells assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 382.55, ALogP 4.8, HBA 4, HBD 1, PSA 45.59, QED 0.83
Compound (SMILES): O=C(CC(Sc1cccc2cccnc12)c1ccc(F)cc1)c1cccs1
InChIKey: FCGLKHDBGRNEQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.51, ALogP 6.54, HBA 4, HBD 0, PSA 29.96, QED 0.28
Compound (SMILES): O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21
InChIKey: HBKSVQFOBQYYEZ-XLNRJJMWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.48, ALogP 4.12, HBA 5, HBD 1, PSA 75.6, QED 0.72
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)c1
InChIKey: ZEPHKAIWVRAGFH-PCLIKHOPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.47, ALogP 3.44, HBA 5, HBD 3, PSA 86.08, QED 0.45
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: ZCIGNRJZKPOIKD-CQXVEOKZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4-mdiated midazolam 1'-hydroxylase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 776.04, ALogP 6, HBA 10, HBD 3, PSA 138.02, QED 0.11
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
InChIKey: SSQPWTVBQMWLSZ-AAQCHOMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.51, ALogP 6.47, HBA 2, HBD 0, PSA 26.3, QED 0.21
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
InChIKey: PBAPPPCECJKMCM-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenoceptor expressed in CHO cells assessed as cAMP accumulation incubated for 10 mins by radioimmunoassay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 2.77, HBA 6, HBD 4, PSA 100.27, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=S(=O)(O)O
InChIKey: USAHOPJHPJHUNS-IFCNUISUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: MNPGXWWVUBHRNN-PUHABZHSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 658.76, ALogP -0.84, HBA 7, HBD 7, PSA 243.78, QED 0.06
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AJRJLOHHFYPQDN-OKUGAFEBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 880.22, ALogP 8.89, HBA 8, HBD 4, PSA 136.76, QED 0.11
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WGLRFTCHAYWLOR-FPWNCKOBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1330.56
Compound (SMILES): C[C@H]1CNC[C@@H]2Cc3ccccc3N21
InChIKey: NITMFLAGDPNBNV-ONGXEEELSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)C1CCCCC1
InChIKey: ZQFHFAKGVWQWJG-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 431.32, ALogP 5.4, HBA 5, HBD 1, PSA 64.23, QED 0.56
Compound (SMILES): COc1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: HIIFQIMJGPONBP-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.3, ALogP 4.88, HBA 6, HBD 1, PSA 73.46, QED 0.44
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: QBQOFOMYVJUCFS-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 459.72, ALogP 5.53, HBA 5, HBD 1, PSA 64.23, QED 0.41
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: MCSQYEXHAXQCNI-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 493.27, ALogP 5.89, HBA 5, HBD 1, PSA 64.23, QED 0.36
Compound (SMILES): CCCCCC[C@@H](C(=O)NO)[S@+]([O-])c1ccc(OC)cc1
InChIKey: FROMXYGXLCSILK-LHSJRXKWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 313.42, ALogP 2.65, HBA 4, HBD 2, PSA 81.62, QED 0.32
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@@H](C(=O)NO)c2ccccc2)cc1
InChIKey: LMLJZJGMFKPKNY-BPNWFJGMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 2.44, HBA 4, HBD 2, PSA 81.62, QED 0.37
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@@H](C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: PCASIOOVBSODBH-QOBPCVTDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 2.45, HBA 5, HBD 2, PSA 90.85, QED 0.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-GLWNXGLNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration for mouse Melanocortin-5 receptor
Measurement: EC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1074.26
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(N)cc3)c(=O)[nH]c12
InChIKey: DUHKNPFUZICFJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.49, ALogP 3.27, HBA 5, HBD 3, PSA 106.44, QED 0.37
Compound (SMILES): C#CCN(C)[C@H]1CCc2ccccc21
InChIKey: CSVGVHNFFZWQJU-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 185.27, ALogP 2.24, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: MNPGXWWVUBHRNN-ZVBOOHQUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity in mouse melanocortin-3 receptor (mMC3R) stably expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 658.76, ALogP -0.84, HBA 7, HBD 7, PSA 243.78, QED 0.06
Compound (SMILES): Cl.Cl.OCCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: ZOMNGXWLGMNFFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.37, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccccc1
InChIKey: MBIMLBIDRSPVIF-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.32, ALogP 3.56, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): O[C@@H](CNC1CC1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: FVDZPSYIYQITNI-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 355.46, ALogP 3.3, HBA 5, HBD 3, PSA 70.17, QED 0.58
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
InChIKey: BEZXHPWSRAUJBW-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 397.48, ALogP 2.67, HBA 6, HBD 3, PSA 88.63, QED 0.43
Compound (SMILES): O[C@@H](CNC1CC1)COc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1
InChIKey: RCTCJGLBICXHON-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.33, ALogP 2.59, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FPYYFGFPTJRMBR-TUQCDKPJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1567.78
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
InChIKey: MBYFRIIYXOHOAM-WUEDSLEZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 589.77, ALogP 2.78, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: VZDIVDYMIVRVBJ-ZRBLBEILSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 563.73, ALogP 2.44, HBA 7, HBD 5, PSA 153.3, QED 0.09
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2ccn(CCN3CCCC3)c2c1
InChIKey: WRKOZRHIFLAIFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of melanin concentrating hormone receptor 1-mediated [Ca2+] release in human neuronal IMR-32 cells
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.59, ALogP 5.5, HBA 4, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCc2ccccc2C1
InChIKey: IWMNSOKQMNVIGS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 4.864 nM (pChEMBL 8.3100004196167)
Descriptors: MW 470.79, ALogP 6.09, HBA 3, HBD 0, PSA 37.61, QED 0.36
Compound (SMILES): CC[C@H]1SC(N)=N[C@@H]1C
InChIKey: MTUOPCIQNKMFGO-RFZPGFLSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 144.24, ALogP 1.22, HBA 3, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): CCCCC[C@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: CTXLUMAOXBULOZ-GMTKBHKGSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration for DP2 mediated stimulation of actin polymerization in eosinophils
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.5, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4cncn4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FBLGEUMPZQFQFF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 465.47, ALogP 1.16, HBA 10, HBD 2, PSA 147.66, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WSQQNURYWZYILE-VJBMBRPKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.59, ALogP 2.32, HBA 6, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): CC(C)(C)CNC(=O)NCCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: KAVMJFSALYNYAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 551.69, ALogP 4.59, HBA 5, HBD 3, PSA 105.12, QED 0.27
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@H]1CCCN1Cc1ccc(Cl)cc1
InChIKey: XAFZUHZKNKPLQG-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP-1 induced chemotaxis in THP-1 cells
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BAOQJSULMWXFRK-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP-1 induced chemotaxis in THP-1 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): N=C(N)c1ccc2[nH]cc([C@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: OREKERSNHHDONJ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): CC=NOC[C@@H]1CCCN1C
InChIKey: QTLXSRJGECVFKB-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 156.23, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-NPZWOMMPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2B receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-SCLPUYJJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase from APP-transfected CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1442.85
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: JUJIMRZGUBTJRV-LRGNLBRXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by fluorescence polarization-based competition assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCO[C@@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AJRJLOHHFYPQDN-FPVIQMQWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 880.22, ALogP 8.89, HBA 8, HBD 4, PSA 136.76, QED 0.11
Compound (SMILES): COc1ccc(CN2CCN3C[C@H]2CC[C@@H]3C(c2ccccc2)c2ccccc2)cc1
InChIKey: REYDHEVFSZYDKB-XNMGPUDCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 412.58, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): C[C@@H]1CNC[C@@H]2Cc3ccccc3N21
InChIKey: NITMFLAGDPNBNV-KOLCDFICSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 188.27, ALogP 1.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-RUANNXQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): OCCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1
InChIKey: HXHQENYKJFZYKN-ZDUSSCGKSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97S36
Assay: Inhibitory concentration against Streptococcus pneumoniae Phenylalanyl-tRNA synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.28, ALogP 2.7, HBA 5, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CCN(CC)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: GKLFXULRKHHGON-XFXZXTDPSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.58, ALogP 4.42, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CCN(CC)CC/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DLHNFFSTMNJAOX-LCYFTJDESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.61, ALogP 4.81, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CCN(CC)CCC/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NMAZHERCXXOERD-MLPAPPSSSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.64, ALogP 5.2, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-WLXPTCNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)cc1
InChIKey: ATULXEYLXXNOLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: HAMLZAXSMZZNHH-OSPHWJPCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.86, ALogP 7.34, HBA 2, HBD 1, PSA 38.33, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: SZTZUGGWPZIINA-KOSHJBKYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C1[C@H]2C[C@H](O)CN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: KMNZKQMPKMHVAZ-LKFCYVNXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 327.3, ALogP 1.65, HBA 5, HBD 1, PSA 103.99, QED 0.51
Compound (SMILES): COc1cc2ncnc(N3CC[C@H](Oc4ccccc4OC)C3)c2cc1OC
InChIKey: APOQAWXVAQVYAS-AWEZNQCLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 3.31, HBA 7, HBD 0, PSA 65.94, QED 0.65
Compound (SMILES): Nc1nc(N2CCN3CCC[C@@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: QEMYZPCGEHEJTN-SNVBAGLBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.36, ALogP 0.65, HBA 9, HBD 1, PSA 101.61, QED 0.73
Compound (SMILES): Nc1nc(N2CCN3CCC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DBVSAWLRBJEGLH-NSHDSACASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CCCCCC[C@@H](C(=O)NO)[S@@+]([O-])c1ccc(OC)cc1
InChIKey: FROMXYGXLCSILK-QKKBWIMNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 313.42, ALogP 2.65, HBA 4, HBD 2, PSA 81.62, QED 0.32
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@H](C(=O)NO)c2ccccc2)cc1
InChIKey: LMLJZJGMFKPKNY-KEJDIYNNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 2.44, HBA 4, HBD 2, PSA 81.62, QED 0.37
Compound (SMILES): CC#CCOc1ccc([S+]([O-])[C@H](C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: PCASIOOVBSODBH-MDYZWHIJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 2.45, HBA 5, HBD 2, PSA 90.85, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIKey: QUSLQENMLDRCTO-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-HXSCFSKGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GYTBAZASSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)[C@@H](c3ccc(Cl)cc3)C2)cc1
InChIKey: GJPMHQYGBHVAIX-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 329.86, ALogP 4.04, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(Cl)cc1
InChIKey: MRHSLKWFXGABPK-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.82, ALogP 3.87, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): CN1C2CCC1[C@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-ZUPWUQBJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc([C@@H]2CC3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-KWJLTHHISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2C3CCC(C[C@H]2c2ccccc2)N3C)cc1
InChIKey: PSPJUVHWZINCFD-KWJLTHHISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: DTGXSBMWMFLEGI-JRRMTSHWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.47, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc([C@H]2C3CCC(C[C@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: ZCJYSKHDYKCJTO-CFBBYLOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCC/C=C(C)/C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RWAYWKZUQOPYIW-KHQKICGGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: KXPKAWSKRGHCMJ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 264.18, ALogP 0.81, HBA 3, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): C[C@H](C[Si](O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BAUPNCSSOJSBCN-JRGCBEDISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE using N-[3-(2-furyl)acryloyl]-Phe-Gly-Gly as substrate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 470.6
Compound (SMILES): COc1ccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC
InChIKey: GVKZOYXTOVFRQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.43, ALogP 2.74, HBA 8, HBD 1, PSA 104.94, QED 0.57
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: HBUQSHOFMKLNLN-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 3.38, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: IGOJWQXZHMQTNM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in Escherichia coli using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 373.46, ALogP 3.25, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: HWSOTKWEUSESOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) expressed in baculovirus infected sf9 cells using biotin-H3K9me3 as substrate preincubated for 10 mins measured after 20 mins by alphascreen assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 373.46, ALogP 3.25, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCC1
InChIKey: AHIZJLVRHIRLEY-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.4, ALogP 4.93, HBA 2, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Whole blood STAT phosphorylation assay (cytokine IL-2, JAK1/3, pSTAT5 in CD3+T cells)) EUB0000286bCit JAK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TZIRZGBAFTZREM-MKAGXXMWSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Agonist activity at rat CTR expressed in Baby hamster kidney cells incubated for 3 hrs by cAMP assay
Measurement: EC50 = 1.822 nM (pChEMBL 8.739999771118164)
Descriptors: MW 3949.45
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: VXMOONUMYLCFJD-DHLKQENFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.54, ALogP 3.82, HBA 8, HBD 1, PSA 111.01, QED 0.35