lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O
InChIKey: XGEYXJDOVMEJNG-HTFDPZBKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.4, ALogP -0.42, HBA 11, HBD 8, PSA 197.37, QED 0.16
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: VZTUIEROBZXUFA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: UCHYSPNEUSDFQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.48, ALogP 5.59, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.Cl
InChIKey: JROGBPMEKVAPEH-GXGBFOEMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C
InChIKey: QSSNLQPWTLQYTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 1.9, HBA 4, HBD 2, PSA 86.84, QED 0.64
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: KYFBXCHUXFKMGQ-IBGZPJMESA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: GOAUTULGLLBZSR-YLLUOSTHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.49, ALogP 5.75, HBA 5, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-]
InChIKey: GIZKAXHWLRYMLE-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): Oc1cc(COCc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIKey: NVINDBOUFPDPNZ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 28060 nM (pChEMBL 4.550000190734863)
Descriptors: MW 577.85, ALogP 5.28, HBA 5, HBD 4, PSA 90.15, QED 0.37
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3nnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: HVBRVLCGEPYEFA-SKBVVQJISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.64, ALogP 4.41, HBA 6, HBD 1, PSA 73.97, QED 0.49
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1
InChIKey: MHSLDASSAFCCDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Immobilized Metal Affinity Polarization (IMAP) Assay: The MAPK13 blocking activity of test compounds was determined using an immobilized metal affinity polarization (IMAP) assay containing activated MAPK13, FITC-labeled substrate, and test compound. Full-length 6-His-tagged MAPK13 and constitutively active GST-MKK6 were prepared as described below. Activated MAPK13 was generated in 50 mM Hepes, 10 mM MgCl2 and 1 mM DTT, containing 1 uM MAPK13, 2 uM MKK6 and 50 uM ATP for 1 h at 25° C. MKK6 was removed by incubation with glutathione SEPHAROSE 4B beads (GE Healthcare Biosciences). MAPK13 activation was confirmed by Western blot using anti-phospho-p38-MAPK (T180/Y182) antibody (R& D Systems, Minneapolis, Minn.). IMAP assays were performed in 96-well non-treated half-area black plates or 384-well black plates (Corning Inc., Corning, N.Y.) in a final reaction volume of 20 ul using the linear phase of the rate kinetics. Assay reactions contained 0-100 uM test compound, 5-35 nM (EC80) activated MAPK13, 3 uM.
Measurement: IC50 = 619.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.44, ALogP 4.55, HBA 5, HBD 2, PSA 81.07, QED 0.71
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: LADNPCFYVROVIW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 276.34, ALogP 0.83, HBA 7, HBD 2, PSA 100.09, QED 0.84
Compound (SMILES): CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N
InChIKey: HLZVKJIKNRQXFG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 290.37, ALogP 1.23, HBA 7, HBD 2, PSA 100.09, QED 0.86
Compound (SMILES): Cc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LZZSVMHMGFYOIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.34, ALogP 4.67, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): N#Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
InChIKey: BEEQXQHKUJVTQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 297.32, ALogP 0.56, HBA 7, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): Cc1cc(Nc2nn(CC(=O)c3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIKey: ZYWAUCIAPLYMIZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 359.39, ALogP 3.05, HBA 6, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): CN(C)CCN(C)c1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: AUCUTHSZLQOOIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of spleen tyrosine kinase (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 2.34, HBA 6, HBD 2, PSA 87.38, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: LMFPOQCLAWEMKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.9, ALogP 4.27, HBA 5, HBD 3, PSA 107.41, QED 0.37
Compound (SMILES): O=C(c1ccc(C2CCCCC2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: FRAFXQMADHUTTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.53, ALogP 5.63, HBA 2, HBD 1, PSA 48.99, QED 0.63
Compound (SMILES): O=C(c1ccc(N2CCCCC2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: QUCIVEDNOCKEPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.52, ALogP 4.57, HBA 3, HBD 1, PSA 52.23, QED 0.71
Compound (SMILES): O=C(c1ccc(N2CCOCC2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: FFBYVVBYIAHEHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.49, ALogP 3.42, HBA 4, HBD 1, PSA 61.46, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIKey: PYYOXPURQWCASI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 411.51, ALogP 5.26, HBA 3, HBD 1, PSA 58.22, QED 0.5
Compound (SMILES): CC(C)(c1ccccc1)c1cc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)[nH]n1
InChIKey: ILSXRTHCNZMMFN-JUERCWOXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 568.81, ALogP 6.66, HBA 4, HBD 2, PSA 72.46, QED 0.3
Compound (SMILES): O=C(CCl)Nc1c[nH]c(=O)[nH]c1=O
InChIKey: HPHUJFLDBKOWSX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 203.59, ALogP -0.76, HBA 3, HBD 3, PSA 94.82, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccccc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: UNIJEKIDXOGBKE-LICLKQGHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.36, ALogP 1.36, HBA 5, HBD 3, PSA 107.86, QED 0.58
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N
InChIKey: PCCGUZVUPBIHJH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 275.36, ALogP 0.41, HBA 7, HBD 3, PSA 102.89, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(NCCN)ncc2C(N)=O)cc1
InChIKey: PHHCDYHRFLEBMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 286.34, ALogP 1, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): Cc1cc(Nc2nn(Cc3cc(F)ccc3F)c(=O)c3ccccc23)n[nH]1
InChIKey: SVTBFGDAWVMFBQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.36, ALogP 3.5, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): O=C(c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: CBKPIAWGRIOYGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.48, ALogP 6.15, HBA 3, HBD 1, PSA 58.22, QED 0.39
Compound (SMILES): NC(=O)c1ccc(-c2ccc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIKey: SPFMZJNXKHQFFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.5, ALogP 4.35, HBA 3, HBD 2, PSA 92.08, QED 0.51
Compound (SMILES): O=C(C1CCC(c2ccccc2)CC1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: RJXRMGQTHWHLCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.53, ALogP 5.24, HBA 2, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cn1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: XLAQCDVBVVLGIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.47, ALogP 4.64, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cn1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc2ccccc21
InChIKey: VFQQFISLAQAPEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.51, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: QHPOFXRONVSXAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.46, ALogP 5.51, HBA 3, HBD 0, PSA 46.34, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: VKUGLBIVUHFKTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 331.42, ALogP 4.1, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CTJLVLGGZRLZTF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71550 nM (pChEMBL 4.144999980926514)
Descriptors: MW 308.38, ALogP 2.69, HBA 2, HBD 1, PSA 63.4, QED 0.95
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2ncc[nH]2)CC1
InChIKey: PVLFKBFVRJQYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 345.45, ALogP 4.17, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: AVJNAVXTQRCHTC-RQZCQDPDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 359.36, ALogP 1.06, HBA 6, HBD 4, PSA 128.09, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
InChIKey: AWZNBYHLUOOZQJ-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.39, ALogP 1.36, HBA 6, HBD 3, PSA 117.09, QED 0.55
Compound (SMILES): NCCNc1ncc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: MJRLHEORMJRXGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.31, ALogP 0.69, HBA 6, HBD 4, PSA 118.95, QED 0.61
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QWEWGXUTRTXFRF-KBPBESRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1
InChIKey: WEDPAVPEFJUWLX-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 405.45, ALogP 1.55, HBA 6, HBD 1, PSA 64.85, QED 0.84
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: OFPBATBPZPEUGZ-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.45, ALogP 1.55, HBA 6, HBD 1, PSA 64.85, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1
InChIKey: QRNIQBUVEAFDFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 395.51, ALogP 5.32, HBA 2, HBD 1, PSA 48.99, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: PNYGWNZQWFJTAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 367.47, ALogP 3.65, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2ncc[nH]2)CC1
InChIKey: LBWFDQTYUROFHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 381.5, ALogP 3.72, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1
InChIKey: IBBDXGXVTHJLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.56, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: GSXRIRHZIVNZEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 349.41, ALogP 4.24, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: FOORCIAZMIWALX-JJIBRWJFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 373.5, ALogP 3.64, HBA 5, HBD 0, PSA 36.66, QED 0.64
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC
InChIKey: VQOJFGFKIVFMDH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.96, ALogP 6.33, HBA 5, HBD 2, PSA 85.47, QED 0.29
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIKey: BYTINRYNDVFJIV-ZGIBFIJWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 529.75, ALogP 5.88, HBA 5, HBD 1, PSA 56.67, QED 0.36
Compound (SMILES): CCc1nc(Cc2ccccc2)oc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIKey: OUTFXOAVNANEPM-XAGDYJCDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 555.76, ALogP 6.37, HBA 5, HBD 1, PSA 69.81, QED 0.3
Compound (SMILES): CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIKey: IQJNWNIJNCRMPS-XAGDYJCDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 571.83, ALogP 6.83, HBA 5, HBD 1, PSA 56.67, QED 0.27
Compound (SMILES): Cc1cc(O)cc(O)c1/C=N/NC(=O)C1COc2ccccc2O1
InChIKey: WAHGGSFCHHBQFB-QGMBQPNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.32, ALogP 1.7, HBA 6, HBD 3, PSA 100.38, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H](CO)c1ccccc1
InChIKey: VWFOFGYBQLNHQS-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.39, ALogP 3.26, HBA 5, HBD 2, PSA 76.96, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@H](CO)c1ccccc1
InChIKey: VWFOFGYBQLNHQS-QGZVFWFLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase at 830 ng/mL
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 330.39, ALogP 3.26, HBA 5, HBD 2, PSA 76.96, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: VEQHJEIRCVRBLK-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 377.81, ALogP 2.01, HBA 5, HBD 3, PSA 107.86, QED 0.56
Compound (SMILES): COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: UCDYGVBDFHZXEE-LEWJYISDSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 expressed in Sf9 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 501.59, ALogP 3.94, HBA 9, HBD 4, PSA 141.82, QED 0.28
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccncc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: LPIKRWDLQQKMQT-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cnccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: YQVZUCGTBYZKJR-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: XFZMONZBKARRRP-KBPBESRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QNOWAPZUTKPHLM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.43, ALogP 1.82, HBA 5, HBD 1, PSA 51.71, QED 0.74
Compound (SMILES): N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIKey: NOMKZQKLENFAJZ-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 390.44, ALogP 0.67, HBA 6, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: WPHXYKUPFJRJDK-AHWVRZQESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.7, ALogP 3.26, HBA 7, HBD 1, PSA 83.58, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(N(C)C)ccc4[nH]3)c2)c1
InChIKey: UBHJFPVTEATUFS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior to Ag1.5-induction measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.93, ALogP 5.22, HBA 5, HBD 2, PSA 79.48, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: BPQMGSKTAYIVFO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin at 20 degC by isothermal titration calorimetry analysis
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 421.31, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): CC1(C)CC(O)CC(C)(CNS(=O)(=O)c2ccc3oc4ccccc4c3c2)C1
InChIKey: SOAHRORIZWYEIR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.53, ALogP 4.44, HBA 4, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccc(C(C)O)c1
InChIKey: GKJWYULRCHAYTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.13, ALogP 4.67, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCc1oc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2c1C(=O)OCC
InChIKey: JYXFTAMWZQRAMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 415.51, ALogP 4.98, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: QLTGOVCHIBKWSM-DHRITJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.44, ALogP 4.18, HBA 8, HBD 3, PSA 104.43, QED 0.16
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: MERHWJXKNYWSPI-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 377.81, ALogP 2.01, HBA 5, HBD 3, PSA 107.86, QED 0.56
Compound (SMILES): O=C1CCc2cc(OCc3ccccc3)ccc2N1
InChIKey: AKRIMPREDWGAJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.3, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
InChIKey: RVIMFNLCTIXVKN-CABCVRRESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-CYBMUJFWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cccnc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: IKTNUKQMSXPHHO-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1
InChIKey: KPWCBSSCODQEOX-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.44, ALogP -0.05, HBA 6, HBD 1, PSA 64.6, QED 0.84
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@@H](F)C1
InChIKey: ZVJAHPKIYVGDHR-ILXRZTDVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.43, ALogP -0.1, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1
InChIKey: ZVJAHPKIYVGDHR-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP -0.1, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1
InChIKey: PUWUJOOCFWTFJN-XQLPTFJDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.42, ALogP -0.15, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: XCRBIEGWIQBOCM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: YAESPPVVRGBJJH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.8, ALogP 4.61, HBA 5, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
InChIKey: KVQOGDQTWWCZFX-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of human Gli1-mediated transcriptional activity in human Rh30 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.61, ALogP 4.62, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): Cc1cnccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: CNMFLKLDTKDTBL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1
InChIKey: CYRKFMVJGBDJQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.36, ALogP 4.11, HBA 3, HBD 1, PSA 66.31, QED 0.59
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIKey: LKCODOHSUPYGTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.97, HBA 3, HBD 1, PSA 66.31, QED 0.61
Compound (SMILES): O=C(C1CCCC1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: ORZBMAPSWUHHIS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.87, ALogP 5.04, HBA 2, HBD 1, PSA 53.17, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman's method
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: KOVJJWYJLGKJAI-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: XEECUIDWJQYSIO-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 576, ALogP 6.9, HBA 6, HBD 2, PSA 91.76, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: CTJDFSIKSQVUTF-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: VDRBYJICTVBZID-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 609.55, ALogP 7.27, HBA 6, HBD 2, PSA 91.76, QED 0.18
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3cccnc23)C(C)(C)C)cc1OC
InChIKey: PNPAWTYPYNRXAF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc(F)c2)C(C)(C)C)cc1OC
InChIKey: VSUFPSRHJYCSDN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 441.51, ALogP 3.41, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CSc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: USGPDRIRJBSDMM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.59, ALogP 4.29, HBA 4, HBD 3, PSA 89.31, QED 0.21
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc2c(c1)OCO2)C(C)(C)C
InChIKey: LSEJOJKLDAHQPT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.5, ALogP 3.29, HBA 5, HBD 3, PSA 107.77, QED 0.3
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: ZSKAWWGVJNHUOM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)c(OC)c1
InChIKey: OSFGDKNWVPYGBC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1
InChIKey: BGCGOPOCCSBTAD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: BKHXRNGRGPVNKF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c(OC)c1
InChIKey: PWSZCNDCXRAIBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: YAVOJTLDRYOQNZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.27, ALogP 3.77, HBA 4, HBD 0, PSA 60.42, QED 0.32
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2)[nH]c2c(Br)ccc(Br)c2c1=O
InChIKey: KMZAXCJSAFYPSE-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 515, ALogP 5.76, HBA 3, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O
InChIKey: URUPDOIKTMCJNA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 426.1, ALogP 5.54, HBA 3, HBD 2, PSA 61.96, QED 0.54
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc(Cl)c2c1=O
InChIKey: OOFXKIONTFSFIF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 416.09, ALogP 6.09, HBA 3, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): COc1ccccc1CN(C)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: RDCJYQBTRRZJDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 405.49, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: DPOLQHGQIDYDMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 389.5, ALogP 4.96, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CC(C)C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: SVQUSXPSFACFNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.83, ALogP 4.51, HBA 2, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): COc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(SC(F)(F)F)cc2)n1
InChIKey: SWIHUIGRFYPTCP-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.65, ALogP 6.97, HBA 7, HBD 2, PSA 91.76, QED 0.18
Compound (SMILES): COc1ccc(C(=O)c2ccc(/C=C/CN(C)Cc3ccccc3)cc2)cc1OC
InChIKey: YLNYALYMIPJJMT-JXMROGBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 401.51, ALogP 5.08, HBA 4, HBD 0, PSA 38.77, QED 0.47