lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: IBUFHEOAFDYSLT-SKPFHBQLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.57, ALogP 4.2, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1
InChIKey: QQBOLCRBCDRYEZ-MCEYFSPLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 449.64, ALogP 4.77, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: ITGWIHHUSDZULY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 21600 nM (pChEMBL 4.665999889373779)
Descriptors: MW 403.57, ALogP 4.21, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4o3)CC2)cc1
InChIKey: YAORDQFXLRHICI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.15, HBA 4, HBD 0, PSA 32.51, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2nccc(C(N)=O)n2)CC1
InChIKey: NNPHPGSVPQWUHP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.9, ALogP 1.86, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.52, ALogP 2.86, HBA 6, HBD 1, PSA 48.3, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: MHNNUSRLYWTBJF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 273.25, ALogP 2.94, HBA 4, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc([N+](=O)[O-])c1O
InChIKey: DZLCFOMBBDNYIQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 273.25, ALogP 2.94, HBA 4, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2)c(O)c1
InChIKey: XRZHCICQICNYCB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 253.26, ALogP 2.91, HBA 3, HBD 3, PSA 85.15, QED 0.72
Compound (SMILES): Oc1cccc(C2=Cc3cc(O)ccc3C23Cc2ccccc2C3)c1
InChIKey: NBNSBPOETAKHET-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.4, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C12C(c1cccc(O)c1)=Cc1cc(O)ccc12
InChIKey: JKZZLUQCUCEIFL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.36, ALogP 3.97, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)C12C(c1ccc(O)cc1)=Cc1cc(O)ccc12
InChIKey: NPPJRXCPVFGGRZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.36, ALogP 3.97, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=C1c2ccc(OCCN3CCCCC3)cc2C(=O)C12C(c1ccc(O)cc1)=Cc1cc(O)ccc12
InChIKey: HSKXJPNHMGUVPL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 481.55, ALogP 4.83, HBA 6, HBD 2, PSA 87.07, QED 0.51
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: JTMCNPMSTGWZTJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.53, ALogP 3.94, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3ccc(=O)n(c23)C1
InChIKey: TZJYXVGLMBIOAB-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 284.4, ALogP 3.05, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OC(F)(F)F)c2)CC1
InChIKey: NIABKVAPFOJEDI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 575.58, ALogP 4.67, HBA 6, HBD 0, PSA 88.62, QED 0.5
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCC(F)(F)F)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: IHXYDMMVEDLUPK-WCSIJFPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.56, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCCN1C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: WUKBUIWOSJSWRV-CHWSQXEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 231.34, ALogP 2.82, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2N(CC(=O)N3)C1
InChIKey: LFWCFBPVPREGJJ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 287.41, ALogP 2.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3nc(S)n(c23)C1
InChIKey: WEUPAXGYFOUDLZ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 289.45, ALogP 3.37, HBA 4, HBD 1, PSA 21.06, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1
InChIKey: PFBDPKQLEODGQE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.47, ALogP 3.39, HBA 5, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1
InChIKey: OFUQHYVLBCLSMB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.44, ALogP 3.47, HBA 5, HBD 0, PSA 68.31, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: YCPZDRATCRJDJG-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 408.59, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CCC(C)CC3)cc2)cc1
InChIKey: WFAHTFBTMDDMHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.59, ALogP 5.34, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): CC(C)Oc1noc2c1C[S+](C)CC2.[I-]
InChIKey: XIMUMNJKCQHNPP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 214.31, ALogP 1.77, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Cn1oc2c(c1=O)C[S+](C)CC2.[I-]
InChIKey: BGNOSWUPDIOFLL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]pirenzepine binding to rat brain membrane Muscarinic acetylcholine receptor M1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 186.26, ALogP 0.28, HBA 3, HBD 0, PSA 35.14, QED 0.55
Compound (SMILES): C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: FAKRSMQSSFJEIM-RNFRBKRXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): COc1noc2c1CN(C)CC2
InChIKey: RZHYIWSMOFFQER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 168.2, ALogP 0.67, HBA 4, HBD 0, PSA 38.5, QED 0.62
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCNCC1
InChIKey: ZESRALQQFCOMOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.36, ALogP 5.05, HBA 6, HBD 2, PSA 68.3, QED 0.5
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)C(C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-KESLLWIESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against RNA-dependent DNA polymerase (RDDP) of HIV-1 RT Nucleic Acid polymerase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: IIBXRHFYFJVKER-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.53, ALogP 3.67, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1
InChIKey: WLXGJKHCMBPMMD-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.6, ALogP 4.24, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: MNDSUNWXUSTNDY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.5, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): COc1noc2c1C[N+](C)(C)CC2.[I-]
InChIKey: ONSGYLKQCLNYPV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 183.23, ALogP 0.82, HBA 3, HBD 0, PSA 35.26, QED 0.6
Compound (SMILES): COc1noc2c1C[S+](C)CC2.[I-]
InChIKey: SCXAWZALXGTNQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 186.26, ALogP 0.99, HBA 3, HBD 0, PSA 35.26, QED 0.61
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: NMAOMCVHZQOUKD-TVSIWPERSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 953.12, ALogP -0.75, HBA 10, HBD 12, PSA 355.66, QED 0.04
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: MRTZKSVZTFRCPS-LGLZGICMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 975.16, ALogP 0.45, HBA 9, HBD 11, PSA 326.98, QED 0.05
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NC1=O
InChIKey: HLHOGWQWYVRLCK-VYEPDBDFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1031.15
Compound (SMILES): C=CCN1CCC2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-AWKYBWMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2)c1C
InChIKey: LJGUZUROJOJEMI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]-ET1 from ETB receptor in rat cerebellum after 3 hrs by scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2)CC1
InChIKey: BODZKVYCWCXDCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.57, ALogP 4.33, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(Br)cc(OC(F)(F)F)c3)cc21
InChIKey: FXVPGONKQHRTRT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.26, ALogP 6.2, HBA 3, HBD 1, PSA 30.82, QED 0.57
Compound (SMILES): Cc1cc(Br)cc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1
InChIKey: WUJWTXWFRXJYKR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 binding at progesterone receptor of human T47D breast carcinoma cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.29, ALogP 5.61, HBA 2, HBD 1, PSA 21.59, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)cc(C(C)(C)C)c1
InChIKey: VEAHYIFQNRGWBM-AUQMWIRBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 504.76, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: YBUBNNZIJZMUDV-WBDNBOLYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 516.65, ALogP 6.86, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WDFPKHUPZPMAJW-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.94, ALogP 3.98, HBA 5, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: GKJWXEORYGBJFS-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: LNGUSSHELAJOGC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.61, ALogP 5.56, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC
InChIKey: IDZASIQMRGPBCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 3.71, HBA 4, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CCOc1noc2c1C[S+](C)CC2.[I-]
InChIKey: YSCXRRGPFXTFLP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 200.28, ALogP 1.38, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): C#CCOc1noc2c1C[S+](C)CC2.[I-]
InChIKey: XYPQPGUOMXIHEV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 210.28, ALogP 0.99, HBA 3, HBD 0, PSA 35.26, QED 0.54
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(Cc3cccnc3)CC(OCCC)OCCC)cc2)CC1
InChIKey: VYQOBDLPNBDMFR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.78, ALogP 5.8, HBA 6, HBD 0, PSA 58.14, QED 0.16
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)CC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XSVKENMLGSEFEJ-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.97, ALogP 4.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)CNCC2
InChIKey: FCTMZZUXBMQAER-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 147.22, ALogP 1.64, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: MWZGFNQPOBKFOJ-BVDFDZHASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 594.65, ALogP 5.23, HBA 5, HBD 4, PSA 142.03, QED 0.18
Compound (SMILES): NCCCCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: CPGHOZLHXUIXPD-BVDFDZHASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.66, ALogP 4.31, HBA 6, HBD 5, PSA 168.05, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)CC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XSVKENMLGSEFEJ-LJQANCHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.97, ALogP 4.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
InChIKey: JEYWNNAZDLFBFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.57, ALogP 6.08, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: JARKBKXFXXHBPC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.5, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): Oc1ccc2cccc(N3CCNCC3)c2c1
InChIKey: JHFGCEGHEXXYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 228.29, ALogP 1.96, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): O[C@@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BICKFAXGTIZARA-SANMLTNESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.55, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.52
Compound (SMILES): O[C@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BICKFAXGTIZARA-AREMUKBSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.55, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.52
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-XIJSCUBXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: YGHLYBIUVOLKCV-SMDDNHRTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Effective concentration against Androgen receptor
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCNC(C)C)cc2)cc1
InChIKey: ZATFLKXCKRBULK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.52, ALogP 4.6, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(OCCCN3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: UGUBZQPWYRWCTQ-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 394.56, ALogP 5.13, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1Br
InChIKey: JZBNYZCKVBXHSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.05, ALogP 4.43, HBA 3, HBD 3, PSA 85.15, QED 0.64
Compound (SMILES): N#Cc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: ARQRXWXRYLWRTM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.6, ALogP 4.32, HBA 3, HBD 3, PSA 85.15, QED 0.69
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1Cl
InChIKey: DBRVLDHXULWYPR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 366.6, ALogP 4.32, HBA 3, HBD 3, PSA 85.15, QED 0.69
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZZHKHRXDQLQSFW-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: LWMCPEHFZMNVIG-YPHBKRNWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 628.66, ALogP 5.42, HBA 5, HBD 4, PSA 142.03, QED 0.13
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: LWMCPEHFZMNVIG-DQZOQLMQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 628.66, ALogP 5.42, HBA 5, HBD 4, PSA 142.03, QED 0.13
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4c3C(=CC4)C[C@H]2N(C)C1
InChIKey: CTVAPGCBERCRDO-BHIYHBOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 339.48, ALogP 3.24, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
InChIKey: ROFAQOFULLWONA-KEKNWZKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.54, ALogP 3.98, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: KATBPZLMXQIZLF-BBMPLOMVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 500.62, ALogP 4.99, HBA 3, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)N1CCCC1
InChIKey: JZHDQHGQDMAYSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 394.52, ALogP 3.69, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)O)OCc1ccccc1
InChIKey: OSYGUMDOKIEOQI-UYTNTSMZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 618.63, ALogP 4.15, HBA 6, HBD 5, PSA 170.71, QED 0.12
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1
InChIKey: VIKJECVSALYBJB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 1 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 332.16, ALogP 3.67, HBA 3, HBD 3, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: PLWURTBQJOHKIS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.53, ALogP 3.94, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCC1CCCCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: PNXGQJYPAQEZOP-XIJSCUBXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.71, ALogP 6.3, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC1CCCCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: LQDHQVJPGDBOJR-CPRJBALCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.69, ALogP 5.91, HBA 3, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: UUADCMGWFPSKNX-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 406.57, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CC(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FJFHRLOYVRDSRR-ITTRZIOUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 582.59, ALogP 3.56, HBA 6, HBD 5, PSA 162.26, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: KZGJMDFWRSCWQN-DXISBFFWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 637.67, ALogP 3.44, HBA 6, HBD 7, PSA 203.93, QED 0.05
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)CC1
InChIKey: ONGDGNSWVOSLPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.57, ALogP 5.09, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1)N1CCCC1
InChIKey: QIJOHKSCFIBHAO-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.52, ALogP 3.43, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: VPGBXMVPAQLPJI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.95, ALogP 4.59, HBA 6, HBD 2, PSA 110.52, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC1CCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: JSOUFOXMENBKFM-AMVUTOCUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.63, ALogP 5.13, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: CFUHKRLMDNFZED-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): C=C1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1O
InChIKey: BPFNBBLVUYSFRK-MKKQGFNNSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.54, ALogP -0.27, HBA 9, HBD 7, PSA 172.7, QED 0.22
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC1CC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: XSVPQCFQSHEEQW-BBMPLOMVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498.6, ALogP 4.74, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): Oc1ccc(C2=C(c3ccc(O)cc3)c3ccc(O)cc3C2)cc1
InChIKey: PTZCIKOPLAEWTE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 316.36, ALogP 4.32, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: XNXJCTVSAPIQSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.53, ALogP 4.7, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12
InChIKey: KOLPZKQPBGVSAU-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10183 nM (pChEMBL 4.989999771118164)
Descriptors: MW 406.62, ALogP 3.98, HBA 4, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CCOCC4)cc3)cc2)CC1
InChIKey: AMLBLZKKHJTHSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.57, ALogP 4.33, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC(N)Cc1cc(O)c(O)cc1O
InChIKey: FWNNQQDQXAMXMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 183.21, ALogP 0.69, HBA 4, HBD 4, PSA 86.71, QED 0.4
Compound (SMILES): CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)cc2)CC1
InChIKey: QEYKZKCAWGQFFR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.62, ALogP 5.73, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCNC(C)C)cc3)cc2)CC1
InChIKey: NKJSTKNDQMHVHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 394.56, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): NC(=O)CCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZMSAGJWMPYKHKK-XKHVUIRMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.62, ALogP 3.45, HBA 6, HBD 5, PSA 185.12, QED 0.15
Compound (SMILES): NC(=O)CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: UEDNQLLZQOYYJJ-JYPDZDFGSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 595.59, ALogP 3.06, HBA 6, HBD 5, PSA 185.12, QED 0.17
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZVNMEPDFTYGXFJ-NODVFIEMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.6, ALogP 4.05, HBA 6, HBD 5, PSA 179.33, QED 0.15
Compound (SMILES): CCC(C)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: IVJNQRXSUQUWRX-KEKDFHOJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 594.65, ALogP 5.23, HBA 5, HBD 4, PSA 142.03, QED 0.18
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DEQRLFQPZJLTBQ-HQMADOEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 640.76, ALogP 4.58, HBA 5, HBD 4, PSA 144.91, QED 0.15
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JXKBBAIJUNLZHP-WUBHUQEYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.54, ALogP 3.81, HBA 5, HBD 4, PSA 142.03, QED 0.24
Compound (SMILES): Oc1ccccc1N1CCN(c2nc3ccccc3s2)CC1
InChIKey: JYHRLECLGKOLSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 3.33, HBA 5, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): CCCCCCCCc1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: SUQYTYOVPXAUGB-RDPSFJRHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]- PDBu from recombinant PKC beta expressed in baculovirus
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.61, ALogP 4.56, HBA 3, HBD 3, PSA 68.36, QED 0.53
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(O)CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: LTWCQNHNPOIIHO-NRUKRLKBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 596.57, ALogP 3.66, HBA 6, HBD 5, PSA 179.33, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: WWTBZEKOSBFBEM-VXRRSTMPSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 667.7, ALogP 5.9, HBA 5, HBD 5, PSA 157.82, QED 0.09
Compound (SMILES): CC(C)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TVBUDTWGDVKZLU-QBYNGQAISA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.62, ALogP 4.84, HBA 5, HBD 4, PSA 142.03, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)cc1
InChIKey: LXIDURNEXJAOGP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 2.19, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G)
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: WTLVZPORKGWOHD-HFYIDVTOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase in human umbilical vein endothelial cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 552.56, ALogP 4.2, HBA 5, HBD 4, PSA 142.03, QED 0.23
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: VEMLCWMDXJGJLI-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C alpha C1a domain
Measurement: Ki = 322.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 402.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.52