lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1cccc(C)n1)C2
InChIKey: CGUKJTBOSFXXKS-ZJBJCVSYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method relative to control
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.44, ALogP 3.13, HBA 5, HBD 1, PSA 54.82, QED 0.83
Compound (SMILES): O=C1Cc2cccc(c2)OCCOCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1
InChIKey: FSFUVKMHLNWGIS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 582.66, ALogP 3.98, HBA 9, HBD 2, PSA 137.45, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(Br)cc1
InChIKey: LGDVXYJRPBFZAJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.24, ALogP 2.7, HBA 4, HBD 4, PSA 98.66, QED 0.35
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIKey: QUCWNKXKSLWZIK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.37, ALogP 4.48, HBA 4, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): CCOC(=O)c1c(SC)nn(C(=O)CSc2nnc(CCCOc3ccc(C)cc3C(=O)c3ccc(F)cc3)o2)c1N
InChIKey: NZRDUBKCTMSBHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 613.69, ALogP 4.87, HBA 13, HBD 1, PSA 152.43, QED 0.09
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3n[nH]c4ncc(Cc5cc(F)ccc5F)cc34)c2)CC1
InChIKey: KVPJDEAIXHDIGN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 447.49, ALogP 3.88, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](OC(=O)C(F)(F)F)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
InChIKey: OSCCJFUWSMHQCX-LMDSLAQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5445.03 nM (pChEMBL 5.260000228881836)
Descriptors: MW 594.72, ALogP 8.36, HBA 5, HBD 0, PSA 51.13, QED 0.33
Compound (SMILES): CCn1nc(C(=O)O)cc1C1CC(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2C)=NO1
InChIKey: QGSRIGHRKKZXNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.46, ALogP 7.19, HBA 8, HBD 1, PSA 111.97, QED 0.22
Compound (SMILES): Cc1cnccc1-c1nc(-c2ccccc2)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIKey: QSHVHQLBLXMJOK-UKPISFLSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transfected in HEK293T cell measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.52, ALogP 5, HBA 5, HBD 0, PSA 79.53, QED 0.58
Compound (SMILES): CC(C)CCOCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: XCQSEATZXKQYEI-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.43, ALogP 4.22, HBA 3, HBD 1, PSA 34.39, QED 0.66
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3NC)cc2)nc2cnccc12)C(N)=O
InChIKey: XIZBITMDKFKYLC-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.52, ALogP 4.55, HBA 6, HBD 3, PSA 116.72, QED 0.39
Compound (SMILES): C#CCOc1ccccc1-c1csc(-c2csc(Nc3cc(OC)cc(OC)c3)n2)n1
InChIKey: MFDBOLZWHCCVSL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 77.56 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.56, ALogP 5.71, HBA 8, HBD 1, PSA 65.5, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(N2NC(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
InChIKey: XKRLRKPWCOJNPU-ROMGYVFFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 539.53, ALogP 3.08, HBA 10, HBD 3, PSA 180.54, QED 0.17
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccc(C(F)(F)F)cc2)OC[C@H]1O.[Cl-]
InChIKey: CAJKDVQRLKYDKS-NJJBDQDQSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.44, ALogP -0.44, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl
InChIKey: QNSBKNRQYCQXMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 90 mins by FRET based enzyme assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.32, ALogP 3.41, HBA 5, HBD 3, PSA 125.3, QED 0.4
Compound (SMILES): Cc1nc2ccccc2n1-c1nncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: APFOLUQGDALUMQ-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.34, ALogP 4.28, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): COc1cc(C[C@H]2CCC[C@H](c3ccccc3O)N2)c(OC)cc1C#N
InChIKey: BMKLECQCTZESQX-SJLPKXTDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.43, ALogP 3.71, HBA 5, HBD 2, PSA 74.51, QED 0.86
Compound (SMILES): CC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: UKARBUWRZANCDT-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 381.41, ALogP 3.09, HBA 6, HBD 2, PSA 80.55, QED 0.68
Compound (SMILES): Cc1c(C(=O)N[C@H](C(=O)O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1Cl
InChIKey: XFLSIYYYHHRLQP-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 483.78, ALogP 5.16, HBA 5, HBD 2, PSA 89.15, QED 0.52
Compound (SMILES): O=C1OCCN1c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: PIZDAXYCXABQQI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant full length TNKS1 (1030 to 1317 residues) expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.31, ALogP 2.55, HBA 4, HBD 1, PSA 75.29, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1OCCCC(=O)N1CCCc2c(-c3cnn(Cc4c(F)cc(C(=O)NCCS(=O)(=O)O)cc4Cl)c3)cccc21
InChIKey: BHAZYDVKUOVAIP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in CHO-K1 cells assessed as increase in cAMP production
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 703.62, ALogP 6.11, HBA 7, HBD 2, PSA 130.83, QED 0.13
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccc(-c4ccccc4)c3)o2)nc2ccc([N+](=O)[O-])cc12
InChIKey: ZIXBULKLVGZUNO-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 25760 nM (pChEMBL 4.590000152587891)
Descriptors: MW 436.42, ALogP 6.44, HBA 5, HBD 1, PSA 106.47, QED 0.25
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccccc6)c5c4)[nH]n3)cc2F)CC1
InChIKey: CVYPDYGCIJPKEG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 523.62, ALogP 5.37, HBA 6, HBD 3, PSA 90.87, QED 0.27
Compound (SMILES): CC(C)NC(=O)c1cc(N)ccc1O
InChIKey: RDXNAXNSFWHSCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by enzyme immune assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 194.23, ALogP 1.11, HBA 3, HBD 3, PSA 75.35, QED 0.49
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: PTQTXSUYGYJJKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 562.67, ALogP 6.13, HBA 8, HBD 2, PSA 95.61, QED 0.17
Compound (SMILES): COc1ccccc1/C=C/C(=C(C#N)C#N)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HFXTVBKCYHMPRP-LFIBNONCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using TMB as substrate preincubated for 210 mins followed by substrate addition and measured after 15 to 25 mins by spectrophotometric analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.54, ALogP 5.32, HBA 5, HBD 1, PSA 102.98, QED 0.38
Compound (SMILES): CCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCC)[C@H](C(=O)NCCCC)C3)cc2)C[C@H]1C(=O)NCCCC
InChIKey: ZGFUGCLQVQZXDA-SKKKGAJSSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 668.88, ALogP 2.73, HBA 6, HBD 4, PSA 157.02, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N2
InChIKey: XCYVWYJISHLXCV-DKWPCZOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1093.36
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@@H](O)CO
InChIKey: UWWZSLPTPKEDCJ-DJNXLDHESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) by fluorimetric assay
Measurement: IC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 465.4, ALogP 1.72, HBA 8, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): Cc1ccc(-n2c(-c3cc4c([nH]c5ccccc54)c(-c4cccc(O)c4)n3)n[nH]c2=S)cc1
InChIKey: GZYOWXDJOGQSKU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP (unknown origin)
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.54, ALogP 6.31, HBA 5, HBD 3, PSA 82.52, QED 0.28
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(S(C)(=O)=O)CC3)n2)c1
InChIKey: CYZHHOGHUDZNRR-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 513.67, ALogP 2.11, HBA 9, HBD 2, PSA 116.49, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: BFPUTOLDOXKQRH-LSCVHKIXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 622.29, ALogP 3.76, HBA 9, HBD 1, PSA 99.35, QED 0.45
Compound (SMILES): O=C(c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)N1CC(F)C1
InChIKey: CRFTYPZVLZZIHU-JKSUJKDBSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 288.37, ALogP 2.34, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1cc(C(=O)NC2CC2)ccc1-c1ccc(C(=O)c2cccc(CCC(O)CO)c2)cc1
InChIKey: NJQHNRJYCJEDQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alphaMAPK (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.54, ALogP 4.07, HBA 4, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): Cc1csc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)n1
InChIKey: DIPYPRUXIOSZCG-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.44, ALogP 2.38, HBA 7, HBD 0, PSA 51.89, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: VTISWVCQZDZSAV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 500.57, ALogP 2.55, HBA 10, HBD 2, PSA 129.98, QED 0.43
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1cn2c3c(cccc13)OCC2CN1CCOCC1
InChIKey: IQGJCOJEGLLVSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.49, ALogP 4.29, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2C3C=CCc4[nH]cc(c43)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: ZJYPSNOBFDTBFM-ZBOFDPRTSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.55, ALogP 4.09, HBA 2, HBD 2, PSA 68.44, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc(F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: ZHYFENVYUKWFHL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)C)cc1O
InChIKey: RHINPLABJJMGEG-LFIBNONCSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 359.5, ALogP 3.19, HBA 4, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): CC(=O)NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AQVLOPBRNWYJSU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.49, ALogP 3, HBA 5, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)c(O)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: BMSBEJCRSZOWMG-XISJIPAJSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 949.01, ALogP 4.76, HBA 7, HBD 5, PSA 177.25, QED 0.08
Compound (SMILES): CN(CCCCCCCCCCCCn1cc(C=O)c2cc(O)ccc21)Cc1cccc(O)c1
InChIKey: FSMMMQWAIKAMQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 69530 nM (pChEMBL 4.159999847412109)
Descriptors: MW 464.65, ALogP 6.9, HBA 5, HBD 2, PSA 65.7, QED 0.18
Compound (SMILES): COc1ccc(-c2ncc(NC(=O)Cn3cc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)nn3)s2)cc1
InChIKey: BDISTROOHHGFKN-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 537.61, ALogP 5.17, HBA 9, HBD 2, PSA 119.84, QED 0.26
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1cccc(C#N)c1
InChIKey: XXPHGOLFAQUHGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.54, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.6
Compound (SMILES): O=P(O)(O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: TZCBDCNPUAEAFZ-RYUDHWBXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.27, ALogP 0.7, HBA 6, HBD 3, PSA 137.84, QED 0.54
Compound (SMILES): CC(C)Oc1cc2ccccc2nc1N
InChIKey: OFVFPPBPIWEEPY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): CC(O)(c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: JQFGMYHNSMPVPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.43, ALogP 3.8, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): Fc1cc2[nH]cc(Cl)c2cc1CNc1ncnc2nc(Cc3ccc4ncc(C(F)(F)F)cc4c3)[nH]c12
InChIKey: WDRVDGYKFQXRHH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 525.9, ALogP 6.4, HBA 5, HBD 3, PSA 95.17, QED 0.23
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)CC1
InChIKey: JDDRAJKHGUOCAL-HXUWFJFHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.57, ALogP 3.6, HBA 4, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)c(C)cc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: DKCQGOIOFIGLDX-XVLAHCRKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 937.15, ALogP 6.37, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): CC1CN1c1cc(O)c2nc(N)sc2c1
InChIKey: PHBIAWCGMOCBGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of N-terminal hexa-histidine tagged NSD1 SET domain (1852 to 2105 residues) (unknown origin) expressed in Escherichia coli incubated for 4 hrs by ITC method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 221.28, ALogP 1.79, HBA 5, HBD 2, PSA 62.15, QED 0.72
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl
InChIKey: HKJKOHDJUKCNRG-ZEAPZOAHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 496.39, ALogP 2.21, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)cc1
InChIKey: YOJWDXJAIHIGAD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 398.42, ALogP 3.75, HBA 7, HBD 2, PSA 116.38, QED 0.5
Compound (SMILES): COc1ccc([C@H]2CCCN2Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIKey: RBVNERPDMZVXIP-HXUWFJFHSA-N
Target: Interleukin-33 (SINGLE PROTEIN), Homo sapiens
UniProt: O95760
Assay: Inhibition of human IL-33 incubated for 1 hrs by AlphaLISA assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 378.43, ALogP 5.2, HBA 5, HBD 0, PSA 68.75, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@H](C)S
InChIKey: IMIDYBQMXWFUIG-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2cc(C3CC3)ncc2c1
InChIKey: PBTVTOUOBIGPBV-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.33, ALogP 1.13, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(CCl)nc3sc4c(c23)CCCC4)CC1
InChIKey: WYBKXOCDEQHHRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 416.93, ALogP 3.86, HBA 6, HBD 0, PSA 62.47, QED 0.61
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(c1ccnc(N3CCCCC3)n1)c1nnc(-c3c(F)cccc3F)cc12
InChIKey: QOYRNTUBIHWFHV-QUGAMOGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.53, ALogP 5.41, HBA 5, HBD 0, PSA 54.8, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN(C)C(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(=O)O
InChIKey: GMLAUNMVUXSOGB-WPMUBMLPSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to N-terminal His-tagged full length EED (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells assessed as dissociation constant incubated for 180 sec by ITC analysis
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 613.84, ALogP 3.25, HBA 6, HBD 5, PSA 139.87, QED 0.17
Compound (SMILES): CCCS(=O)(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2)cs1
InChIKey: PRGMZYTZGGDVJU-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.89, ALogP 3.13, HBA 5, HBD 2, PSA 88.16, QED 0.78
Compound (SMILES): CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: SJRSMGUTFRTXQH-YBKKEEBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.47, ALogP 4.1, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cncc(Cl)c3c(N[C@H](CC)C(N)=O)c2C#N)cc1
InChIKey: QFMIEIPPPNOUGA-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.98, ALogP 5.56, HBA 6, HBD 2, PSA 113.92, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(CNC(=O)c3ccno3)cc2)CC1
InChIKey: OMRXBNSVRJWWAZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells by NanoLuc luciferase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 300.36, ALogP 1.36, HBA 5, HBD 1, PSA 61.61, QED 0.92
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3cccc(Cl)c3)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: IANQKTUEKNCKCB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.93, ALogP 5.47, HBA 5, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): C=C(N[C@@H](CCCN=C(N)N)C(=O)Cl)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCCC)C(C)C
InChIKey: ADJHUJPNTFAWJL-GPRIDDLASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L assessed as Kinact using Z-FR-AMC as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 742.45, ALogP 2.1, HBA 8, HBD 9, PSA 271.22, QED 0.02
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1
InChIKey: MENVSADYTLLXLP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 414.47, ALogP 3.27, HBA 7, HBD 1, PSA 84.65, QED 0.55
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIKey: HAFUKNLUJCMQGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 496.54, ALogP 5.59, HBA 6, HBD 1, PSA 90.02, QED 0.27
Compound (SMILES): COc1ccc(-[n+]2ccc3c4ccccc4n(C)c3c2)cc1
InChIKey: NMBBYUYGEOQGLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.36, ALogP 3.62, HBA 2, HBD 0, PSA 18.04, QED 0.52
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCC3CCOCC3)c2n1
InChIKey: IOAXHGACYRWNGO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.41, ALogP 1.7, HBA 7, HBD 2, PSA 108.05, QED 0.75
Compound (SMILES): CCCCCCCCCCCC1=CC(=O)C=CC1=O
InChIKey: CJKAOSXSHTYWOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.39, ALogP 4.54, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CCCCCSc1nc(OC(=O)c2ccccc2)c2cn[nH]c2n1
InChIKey: PJKKPBLEJOTUOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 342.42, ALogP 3.85, HBA 6, HBD 1, PSA 80.76, QED 0.3
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNC)cc1OC
InChIKey: UJUHZNWYTLXOOW-INIZCTEOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.5, ALogP 2.26, HBA 7, HBD 4, PSA 105.32, QED 0.51
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Cl)ccc2Sc2cccc(NC(=O)CCCC(=O)Nc3cccc(Sc4ccc(Cl)cc4NC(=O)CCN4CCN(C)CC4)c3)c2)CC1
InChIKey: VBQLQIUTLWLKAX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 906.02, ALogP 8.2, HBA 10, HBD 4, PSA 129.36, QED 0.08
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCC2CCCC2)s1
InChIKey: FSKVBJQEJOORSI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.51, ALogP 3.49, HBA 8, HBD 1, PSA 80.66, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(/C=C/c3ccc(Cl)cc3)CCC2=O)cc1
InChIKey: SSKWHCLRHCGDHY-ZZXKWVIFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 389.86, ALogP 3.18, HBA 4, HBD 1, PSA 92.83, QED 0.87
Compound (SMILES): Cc1noc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: JKGOJCRRHLDVIG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 460.92, ALogP 5.61, HBA 6, HBD 0, PSA 71.7, QED 0.39
Compound (SMILES): CS(=O)(=O)/N=C(\NCc1ccccc1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: LSDXYMXUEAWLKS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.47, ALogP 5.04, HBA 4, HBD 2, PSA 88.38, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)cc1C
InChIKey: KAGVUUVAKVRERC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta using 32P-labeled 63-mer F-DNA substrate preincubated for 5 mins followed by substrate addition and measured after 45 mins by autoradiography
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.44, ALogP 3.27, HBA 5, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(Nc3ncnc4cc(OCC5CCN(C)CC5)c(OC)cc34)cc2)cc1
InChIKey: ODEIVZDUGUVLAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.63, ALogP 5.25, HBA 8, HBD 2, PSA 97.84, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2F)c1OC
InChIKey: STEDAGVJXJYSHL-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 575.6, ALogP 3.85, HBA 8, HBD 4, PSA 154.65, QED 0.3
Compound (SMILES): Fc1ccc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)cc1F
InChIKey: IYPLGFSKAOXCFI-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.38, ALogP 2.89, HBA 5, HBD 0, PSA 39, QED 0.7
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4ccc(Br)cc4n3)o2)cc1
InChIKey: OTYJLDVCNHBIKU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 33030 nM (pChEMBL 4.480000019073486)
Descriptors: MW 450.33, ALogP 6.97, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): C=C(O)C1(CN2C[C@H](CN3CCC(c4c(C)c(C5CCC5)nn4CC)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: JVQVOPGMYSEUJU-IGYGKHONSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 548.79, ALogP 7.15, HBA 5, HBD 1, PSA 44.53, QED 0.34
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NC2CCCCC2)C1
InChIKey: WZVSGKQRSIHTAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 524.54, ALogP 3.49, HBA 5, HBD 1, PSA 59.13, QED 0.59
Compound (SMILES): CCc1nc2ccccc2n1-c1nncc(Nc2ccc(OC)cc2)n1
InChIKey: GNPSWQKNWWFCPR-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 346.39, ALogP 3.53, HBA 7, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): Cc1csc(OC[C@@H]2CN(Cc3cc4ccc(Cl)cc4[nH]3)CCO2)n1
InChIKey: HDDVHPLBIKYRCZ-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.9, ALogP 3.87, HBA 5, HBD 1, PSA 50.38, QED 0.73
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1Cl
InChIKey: VPIVUEMOWCZBAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.27, ALogP 5.18, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccccc1
InChIKey: LJEWMIJVETVYBW-RAXLEYEMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 30 secs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 289.29, ALogP 1.08, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)NCC(=O)O)cc2)CCC1c1ccccc1
InChIKey: RQZFTKGOQGEKDV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.5, ALogP 2.32, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cn3c(C)nc4ccccc43)cc2)c1
InChIKey: RDUJSUBECFEVDI-IGIMMJHKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 639.78, ALogP 5.77, HBA 9, HBD 1, PSA 124.77, QED 0.07
Compound (SMILES): O=C(O)c1c(Nc2cccc(F)c2)[nH]c2cc(Cl)ccc2c1=O
InChIKey: WNBNRTPYUXRDAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.72, ALogP 3.76, HBA 3, HBD 3, PSA 82.19, QED 0.68
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(Cl)nn45)c3c2)CC1
InChIKey: FZJMJVXBWPYMAT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.89, ALogP 3.71, HBA 8, HBD 1, PSA 74.48, QED 0.48
Compound (SMILES): Cc1nc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)cs1
InChIKey: OZLILFWMDIOJLL-ANCIUUTRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.01, ALogP 3.29, HBA 9, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2ccc(OC)cc2)N2CCCCC2)c1
InChIKey: GOXMEDRMIMFUCY-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 30450 nM (pChEMBL 4.519999980926514)
Descriptors: MW 469.63, ALogP 6.81, HBA 4, HBD 2, PSA 52.93, QED 0.34
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(C4CCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: BAUQVAHEEFXWCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.48, ALogP 4.4, HBA 6, HBD 0, PSA 59.98, QED 0.69
Compound (SMILES): CCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: HWKPHFTZYQSCIB-LZMNFUABSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 593.81, ALogP 5.6, HBA 5, HBD 3, PSA 113.6, QED 0.22
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2cccc(Cl)c2)no1
InChIKey: UZOOQUZEVFINNW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 21240 nM (pChEMBL 4.670000076293945)
Descriptors: MW 365.82, ALogP 4.11, HBA 4, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: CHILKNDZCJNLRU-LBPRGKRZSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 42310 nM (pChEMBL 4.369999885559082)
Descriptors: MW 274.32, ALogP 0.6, HBA 4, HBD 3, PSA 93.03, QED 0.72
Compound (SMILES): CCc1ccc(N(C2COC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: QGDOOUFUANKIKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 473.59, ALogP 3.45, HBA 6, HBD 1, PSA 85.3, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2CO)C[C@H](C)N1
InChIKey: LDLWBZIQZICHDA-IYBDPMFKSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 525.44, ALogP 4.51, HBA 8, HBD 3, PSA 95.31, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2cccc3c2ncn3-c2ccc(C(=O)O)cc2)cc1
InChIKey: QIKXJNBKEUXJQR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.5, ALogP 5.2, HBA 4, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): NCCCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: GKNCQZVZUCNDGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 508.05, ALogP 6.85, HBA 4, HBD 2, PSA 67.59, QED 0.31
Compound (SMILES): O=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: OZNJUCROAHDWJX-AWEZNQCLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.86, ALogP 3.27, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCOc1c([S-])cnn(-c2ccccc2)c1=O.[Na+]
InChIKey: QJYSYGRTORNMNN-UHFFFAOYSA-M
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) using Abz-LPETGDap(Dnp)-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured immediately by FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 248.31, ALogP 1.92, HBA 5, HBD 1, PSA 44.12, QED 0.84
Compound (SMILES): CCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2(C#N)CC2c2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: MEIZWCXCXGZGRE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by lanthascreen TR-FRET assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 567.86, ALogP 8.09, HBA 5, HBD 1, PSA 96.35, QED 0.23