lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: SSAWLODCPROYGG-VUCAYNMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 613.87, ALogP 2.92, HBA 9, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CC(C)(C)NCC(O)COc3ccccc3C#N)c2c1
InChIKey: FBZXCTCJIZJFCP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.49, ALogP 3.4, HBA 5, HBD 3, PSA 90.3, QED 0.52
Compound (SMILES): O=C(O)Cc1cccc(CCC2C3CCC(O3)C2/C=N/NC(=O)Nc2ccccc2)c1
InChIKey: LULNMGLDEMLBSW-MFKUBSTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes
Measurement: Kd = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.5, ALogP 3.85, HBA 4, HBD 3, PSA 100.02, QED 0.45
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(-c3cccs3)nc2cc1OCCO
InChIKey: PUAYSZSGTRYVOR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 518.64, ALogP 5.98, HBA 8, HBD 1, PSA 82.93, QED 0.25
Compound (SMILES): COc1cc2nc(C)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)c2cc1OC
InChIKey: NEBKNEPHIHFRHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.51, ALogP 5.2, HBA 6, HBD 0, PSA 62.7, QED 0.47
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-ULQDDVLXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: MVRHXCGLUWVMKH-CVEARBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.55, ALogP 1.21, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): CSc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12
InChIKey: GFGFBPLBDBDSPS-JJNLEZRASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.78, ALogP 1.45, HBA 7, HBD 2, PSA 80.4, QED 0.64
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CC2CC2)ccc2c1OC(C(=O)O)CC2
InChIKey: NFHKAMAWIQHXAT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards Leukotriene B4 (LTB4) Receptor. Experiment conducted in the absence of NDGA.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 537.68, ALogP 6.35, HBA 7, HBD 1, PSA 87.11, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc(F)cc1)NS(C)(=O)=O)C(=O)NC(C)(C)C
InChIKey: QZDJOQNQPQZWDU-JIMJEQGWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 610.82, ALogP 3.39, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): CC(=O)N[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: KEAKEWINSNWPIW-UDQVHHHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 708.94, ALogP 2.85, HBA 9, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): CC(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: FSZBMUOHARLJDN-AEAWEUCCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 636.9, ALogP 4.31, HBA 6, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIKey: GRQOJSITCKHWEP-RDPSFJRHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.55, ALogP 3.83, HBA 4, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIKey: GRQOJSITCKHWEP-GBXCKJPGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.55, ALogP 3.83, HBA 4, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: FUYGKZYSHSZHFI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 595.72, ALogP 4.64, HBA 9, HBD 1, PSA 126.34, QED 0.15
Compound (SMILES): CCCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIKey: PTKISLBHPBYWKH-LSDHQDQOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 490.64, ALogP 7.46, HBA 4, HBD 2, PSA 80.56, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCOCC2)cc1
InChIKey: GWEITLSXCOXESW-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.61, ALogP 1.49, HBA 7, HBD 2, PSA 125.48, QED 0.37
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O
InChIKey: OEPLGUBYTRYCJX-CABCVRRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.52, ALogP 0.05, HBA 6, HBD 2, PSA 116.25, QED 0.44
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WHQHEGGDORRIOJ-KRQFVHPKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.36, ALogP 1.32, HBA 7, HBD 3, PSA 106.42, QED 0.66
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCOCC1
InChIKey: HUXKPGMUERDTKR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.7, ALogP 1.54, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): CC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QLFYYBGXVAYDRB-QWZPYLIWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 577.86, ALogP 4.33, HBA 7, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CN(C)CC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: FXGHOAZJQNLNFD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)C)C(=O)O
InChIKey: RDAIGAUEFVSTIL-KWVPQOFUSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibitory concentration required against protein phosphatase 1 using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.68, ALogP 2.96, HBA 5, HBD 3, PSA 125.04, QED 0.3
Compound (SMILES): Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21
InChIKey: QQKKPWJFHBFCTH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of myosin light chain kinase (MLCK) from turkey gizzard
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 2, PSA 82.05, QED 0.5
Compound (SMILES): CCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: KSEKFOIGJKOAJY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 433.51, ALogP 2.39, HBA 6, HBD 2, PSA 86.36, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2cnc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HHYVXSHVPGARTF-LRPNTGDESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 2337.64
Compound (SMILES): CN(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: YLYMDJMYRSEUOA-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.59, ALogP 1.06, HBA 5, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKYUILRERWOFCH-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.06, ALogP 3.29, HBA 5, HBD 2, PSA 107.02, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZBTKKYFIZQHNDQ-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UUXFRZQVHOPSMK-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.15, ALogP 0.42, HBA 7, HBD 3, PSA 106.42, QED 0.7
Compound (SMILES): C[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DFNJWJLLEXCFOV-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.58, ALogP 1.49, HBA 6, HBD 2, PSA 80.4, QED 0.76
Compound (SMILES): CSc1ncnc2c1c(I)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: JEARWOQCLXHXLR-JJNLEZRASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.23, ALogP 1.4, HBA 7, HBD 2, PSA 80.4, QED 0.45
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HEWXNIBCOMJVAR-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.21, ALogP 0.96, HBA 7, HBD 3, PSA 80.4, QED 0.38
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](CCC(=O)N(C)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIKey: ZRRXSNWIIULVFK-ZWXWNXNYSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration required against protein phosphatase 2A using pNPP assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 757.93, ALogP 2.45, HBA 8, HBD 6, PSA 220.54, QED 0.09
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: JTOZWTDCDPQQIV-INTSVSHNSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using phosphorylase-a assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.57, ALogP 3.11, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: HQVAUISTGQUBJI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.57, ALogP 3.29, HBA 5, HBD 2, PSA 77.13, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: YCJREBYBGBAXJI-CNDWMSPHSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 2372.7
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VMHUDGCLHHBWCK-GIUUGQLDSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2397.64
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: OPLHOPJAFJJLPX-HNNXBMFYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity at human Alpha-1A adrenergic receptor.
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: RXCRNUBYZRKEGC-IRXDYDNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.51, ALogP 2.76, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C)cc(C(C)C)c2)C(=O)N1
InChIKey: YINOLIYDTHQXKP-PKTNWEFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.7, ALogP 4.22, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCN(c2ccc(NS(C)(=O)=O)cc2)CC1
InChIKey: HHBPPZCDEAGVIX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.55, ALogP 1.93, HBA 6, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCSCC1
InChIKey: MYQSQPBZCUAUEY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 284.77, ALogP 2.25, HBA 5, HBD 0, PSA 38.38, QED 0.85
Compound (SMILES): CN(Cn1c(=O)oc2ccc(Cl)cc21)c1ccccn1
InChIKey: LAFKJGPSFBQBMV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.72, ALogP 2.74, HBA 5, HBD 0, PSA 51.27, QED 0.74
Compound (SMILES): CC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XBYSPFLEJFBIBJ-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.18, ALogP 0.65, HBA 7, HBD 3, PSA 106.42, QED 0.65
Compound (SMILES): C=C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PXCJRAZXTOLWHN-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.17, ALogP 0.42, HBA 7, HBD 3, PSA 106.42, QED 0.51
Compound (SMILES): CCCC(CCC)n1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21
InChIKey: WCKRNKSWKZQSTQ-XUTLUUPISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 476.62, ALogP 7.07, HBA 4, HBD 2, PSA 80.56, QED 0.2
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O
InChIKey: MSPJPGIGNWYLAC-JVUFJMBOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 251.24, ALogP -1.53, HBA 7, HBD 3, PSA 110.6, QED 0.55
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PNOOUBYTEJHUQX-CQSZACIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 372.43, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.47
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ZNBWKHIYCLLIHV-JKSUJKDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 398.46, ALogP 0.81, HBA 5, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCCCC1
InChIKey: VGVOSAQBSIETLT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.73, ALogP 2.69, HBA 4, HBD 0, PSA 38.38, QED 0.84
Compound (SMILES): CN1CCN(Cn2c(=O)oc3ccc(Cl)cc32)CC1
InChIKey: SPYZISFDTZGWPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.74, ALogP 1.45, HBA 5, HBD 0, PSA 41.62, QED 0.84
Compound (SMILES): CNc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXKKSMJXWMZJBP-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.18, ALogP -0.31, HBA 8, HBD 4, PSA 112.66, QED 0.52
Compound (SMILES): CC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GTVNVNVXUOYNCL-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.18, ALogP 0.81, HBA 7, HBD 3, PSA 106.42, QED 0.74
Compound (SMILES): Nc1nc(N)c2nc(CN(CCO)CCO)nnc2n1
InChIKey: PMYHXDFLIQEHLP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 280.29, ALogP -2.23, HBA 10, HBD 4, PSA 160.19, QED 0.46
Compound (SMILES): c1cc2c(cc1CNC1C3N(Cc4ccc5c(c4)OCO5)C4C(N1Cc1ccc5c(c1)OCO5)N(Cc1ccc5c(c1)OCO5)C1(CC1N3Cc1ccc3c(c1)OCO3)N4Cc1ccc3c(c1)OCO3)OCO2
InChIKey: BYPUYZHYWQUFBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against acetylcholinesterase
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 987.03, ALogP 6.47, HBA 18, HBD 1, PSA 138.99, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)C[C@@H]1Cc1ccccc1)c1ccccc1
InChIKey: IHJQOIRUFRQAPK-PBHICJAKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.38, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)N2C(=O)C[C@@H]2Cc2ccccc2)cc1
InChIKey: YWTUEENQXCSZKO-INIZCTEOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 294.35, ALogP 3.37, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Sc1nc2cc(Cl)ccc2o1
InChIKey: BOBIZYYFYLLRAH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 185.63, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.64
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CC[C@H]1C2
InChIKey: YTPZYIBUXWNHIP-LSDHHAIUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 311.41, ALogP 2.39, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CCC1C2
InChIKey: YTPZYIBUXWNHIP-LOACHALJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 311.41, ALogP 2.39, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): C[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: SSAWLODCPROYGG-GSFGBMHFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 613.87, ALogP 2.92, HBA 9, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CCC(N)C2
InChIKey: WASIYUSITZITPW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CN1CCN(Cc2nnc3nc(N)nc(N)c3n2)CC1
InChIKey: ZDOLUXHECKAVNT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 275.32, ALogP -1.27, HBA 9, HBD 2, PSA 122.97, QED 0.69
Compound (SMILES): C[C@H]1O[C@@H](n2cc(C(N)=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HXTSROMHHXTVDO-BFAGERDPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.28, ALogP -1.25, HBA 8, HBD 4, PSA 149.51, QED 0.54
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NCCC(=O)O
InChIKey: IQDVLYGTXJSNER-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP -1.65, HBA 4, HBD 6, PSA 157.4, QED 0.16
Compound (SMILES): C[C@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: SSAWLODCPROYGG-PFDRMGOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 613.87, ALogP 2.92, HBA 9, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): Cc1ccc2oc(O)nc2c1
InChIKey: GBLBFWAKNXWFFS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): N#Cc1ccc2oc(O)nc2c1
InChIKey: HGIWVOWYATXMHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 160.13, ALogP 1.41, HBA 4, HBD 1, PSA 70.05, QED 0.63
Compound (SMILES): O=C(O)CNCP(=O)(O)O
InChIKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase versus phosphoenolpyruvate
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 169.07, ALogP -1.2, HBA 3, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): O=C(NO)C1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YQCWPKHRHVYSBQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.08, ALogP 4.92, HBA 7, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): COC(=O)CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ADPQNYHDJRDCEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 428.87, ALogP 3.13, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2n1ccnc1
InChIKey: JEQHTTKNYWNYDK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.37, ALogP 4, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C(=O)Cc1cccc(N=C=S)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AQNKJLVANZELEX-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(-c3ccccc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AWHIFRWLVDBHFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 509.01, ALogP 7.15, HBA 4, HBD 1, PSA 60.33, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: PRQWPDFKJBVNKQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.51, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: RZUDCMGEWDZMRH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 463.92, ALogP 5.46, HBA 6, HBD 0, PSA 66.76, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccccc1SC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLKSGXKAXCYKFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 479.99, ALogP 6.17, HBA 6, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccccc4n3n2)cc1
InChIKey: XEUMLYQGKJKOCG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 2.66, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nnn2c31
InChIKey: OACIUUCGBQKLLG-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.38, ALogP 1.82, HBA 7, HBD 1, PSA 71.76, QED 0.56
Compound (SMILES): CC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: VOXGHPDQFNUMNF-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by HPLC assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 290.7, ALogP 2.35, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: ASLUWSDEBRNVJV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 519.58, ALogP 2.81, HBA 6, HBD 2, PSA 116.25, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XVUXPVPCALOADS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.73, ALogP 3.15, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(SC)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LEZAXGVGAFLQRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 479.99, ALogP 6.17, HBA 6, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XRJVZMRDYPBOSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 461.95, ALogP 5.63, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CC(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: RKDXFSHFQNWESJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 334.4, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(CCCCC(=O)OCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: ZCSYLQCKHIHALL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 503.95, ALogP 5.43, HBA 8, HBD 1, PSA 111.62, QED 0.21
Compound (SMILES): CC(=O)C(C(=O)OC(C)C)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: ADKJBFJUDQLWBR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by HPLC assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 334.76, ALogP 2.72, HBA 5, HBD 0, PSA 77.51, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: BLQAAMGUGMNRQN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.55, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: DWAPKTBJQHYHER-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 493.56, ALogP 0.93, HBA 7, HBD 2, PSA 133.32, QED 0.35
Compound (SMILES): O=C(O)CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: JTVWWLKUEHXOQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 399.79, ALogP 3.38, HBA 7, HBD 2, PSA 122.62, QED 0.51
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: PQQVRUGQLFKBFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 455.9, ALogP 4.64, HBA 8, HBD 1, PSA 111.62, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: CQDYUDMWSWIZOK-MXHVWWQHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 401.46, ALogP 2.24, HBA 5, HBD 4, PSA 120.52, QED 0.22
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)Cc2ccccc21
InChIKey: UGMUJIKGJCCUOY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.54, ALogP 1.93, HBA 8, HBD 2, PSA 138.37, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: KIFABODNEJDDQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.79, ALogP 3.08, HBA 8, HBD 1, PSA 111.62, QED 0.51
Compound (SMILES): NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: IVPJFFDELHCLRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 412.88, ALogP 4.04, HBA 7, HBD 2, PSA 111.34, QED 0.42
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: IHERVMJHCHNTKO-YJJOXIQCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 386.45, ALogP 1.42, HBA 4, HBD 5, PSA 123.32, QED 0.27
Compound (SMILES): CNC(=O)C(Cc1c(CCN(C)C)[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: ZJYOUKFITJWMLH-FOWTUZBSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 457.58, ALogP 1.52, HBA 5, HBD 5, PSA 126.56, QED 0.2
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23
InChIKey: VCUAYSCBVGFEMN-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 307.36, ALogP 1.81, HBA 6, HBD 1, PSA 62.53, QED 0.58
Compound (SMILES): CCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VIIKXOMKTCBGQP-XAXZAPFOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.45, ALogP 3.84, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
InChIKey: CPNQDPLKZHXMSB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 679.86, ALogP 6.09, HBA 7, HBD 3, PSA 139.83, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1
InChIKey: YLUGVAMRGOIDDQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 637.78, ALogP 4.92, HBA 7, HBD 3, PSA 139.83, QED 0.14
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(CN(C)C)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: RLFPVKPYWHWRJC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 38681 nM (pChEMBL 4.409999847412109)
Descriptors: MW 633.79, ALogP 2.37, HBA 9, HBD 4, PSA 169.09, QED 0.13
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(COCCN)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ULNCHYOWDJEHCE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 634.73, ALogP 1.98, HBA 10, HBD 4, PSA 192.15, QED 0.1
Compound (SMILES): N/C(=N\O)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: JEBLYWBMDYPQRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single S108T mutation
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.79, ALogP 2.41, HBA 4, HBD 2, PSA 92.75, QED 0.39
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIKey: BCMKQOREHHIJIN-KOUVAXTNSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.53, ALogP 4.68, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: JHMUTZFKEQDSCJ-FBQMFOLFSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.62, ALogP 6.18, HBA 4, HBD 3, PSA 109.85, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: XYDHOUZMEAEBTG-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.8, ALogP 2.66, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CN(c1ccc(/C=C/C(=O)NO)cc1)S(=O)(=O)c1ccccc1
InChIKey: IAMCGWXEUBEXCF-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: HOARSDISRSQYDP-LLQWRFHZSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.54, ALogP 5.01, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RVDRTVSKBHTUTQ-POHHUGBHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 423.51, ALogP 4.62, HBA 4, HBD 3, PSA 109.85, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RQZMFVKQWUAIHP-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.48, ALogP 4.09, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NCCO)n2)CC1
InChIKey: XKOQKLFWCLUSAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.47, ALogP 2.82, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PAAGUAHWPSXIJP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.05, ALogP 4.86, HBA 6, HBD 2, PSA 116.25, QED 0.25