lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc2c(c1)c1c(n2C)[C@@H]2C[C@H]3C[C@H](CC)[C@@H]2N(CC1)C3
InChIKey: TULSMSLMIAUKMH-ZEVBXJOLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.5, ALogP 4.5, HBA 2, HBD 0, PSA 8.17, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(SCCc3ccccc3Cl)[nH]c(=O)c2C#N)cc1OC
InChIKey: FPIAIWGVTUCYEU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 427.91, ALogP 4.31, HBA 6, HBD 1, PSA 88, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CCC[C@H](c1ccc(-c3cc(F)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1nc-2c(C(=O)OC)[nH]1
InChIKey: OFHANMCEQQHHAZ-XMMPIXPASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 735.7, ALogP 6.97, HBA 9, HBD 3, PSA 167.17, QED 0.08
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1Cc1cc(C(F)(F)F)cnc1OC
InChIKey: BUFBVURXFGOKBC-WJCXGNHWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 663.78, ALogP 6.01, HBA 7, HBD 2, PSA 110.22, QED 0.34
Compound (SMILES): C#Cc1ccc(-c2cc(Cn3c(C(=O)NC4CCN(C(C)C)CC4)cc4ccccc43)no2)s1
InChIKey: ITWDAFRKXUOIHI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.61, ALogP 4.99, HBA 6, HBD 1, PSA 63.3, QED 0.4
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: JJDJPUKBXFAGOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 708.65, ALogP 5.7, HBA 11, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1c(O)nn2ccccc12
InChIKey: KJYSLOCSHRXONG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 2.77, HBA 4, HBD 3, PSA 82.42, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: YQUBCGAUPRDIGJ-NLOFDQBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1185.59
Compound (SMILES): O=S1(=O)CC=Cc2cccc(-c3ccccc3)c2O1
InChIKey: VHFNOCMKWMYZJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.32, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCNCC3)c(C)c12
InChIKey: IPIPJCBHPFVOGC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.48, ALogP 4.88, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): N[C@@H]1CCCC12CCN(c1nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]1)CC2
InChIKey: OSIQJCVMJNUAPN-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.34, ALogP 3.72, HBA 5, HBD 3, PSA 103.69, QED 0.57
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccncc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: KELBLERTZGHUSW-NBUBIBOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1
InChIKey: FEQYATYCMOJBPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 272.37, ALogP 4.07, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCCN2)CC1
InChIKey: UXIKZPTYVJRLOH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.53, ALogP 3.27, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c2)c(OC)c1
InChIKey: PQZAIIPXTKASNQ-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 635.79, ALogP 3.26, HBA 7, HBD 3, PSA 155.12, QED 0.23
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](O)CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MCPVEPXHYRIJGU-QXUYBEEESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 11160 nM (pChEMBL 4.949999809265137)
Descriptors: MW 544.65, ALogP -0.03, HBA 7, HBD 5, PSA 165.14, QED 0.26
Compound (SMILES): Cl.Nc1c(F)cc(C(CO)NC2CCCCC2)cc1Br
InChIKey: QWJLNGIEMALHET-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 1643 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.23, ALogP 3.13, HBA 3, HBD 3, PSA 58.28, QED 0.74
Compound (SMILES): CNCCCN(C)c1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XCRQXJRZUAPKDJ-WGOQTCKBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.57, ALogP 1.18, HBA 11, HBD 2, PSA 169.47, QED 0.16
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: BXKFHYMDHAHJSX-UOHLUGTHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1040.22
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: OTRKMUHRJJERKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 539.64, ALogP 3.78, HBA 9, HBD 2, PSA 104.62, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: UDPYBAWKLIGYCT-DYXWJJEUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 536.67, ALogP 2.52, HBA 7, HBD 3, PSA 143.14, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2F)c1
InChIKey: JOVQNXRQXIPSSH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.53, ALogP 3.65, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): COc1cc(C(=O)O)ccc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: AXWJQENINOLQRP-NSOVKSMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.59, ALogP 4.88, HBA 6, HBD 2, PSA 97.33, QED 0.42
Compound (SMILES): Cc1cccnc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: KKQFQGJGPXIXKI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.42, ALogP 2.51, HBA 6, HBD 1, PSA 115.73, QED 0.72
Compound (SMILES): C[C@H]1CN2C(=O)[C@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4
InChIKey: PAORIHXSHCJBDC-LOOAYGQTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 461.56, ALogP 3.24, HBA 4, HBD 2, PSA 91.5, QED 0.63
Compound (SMILES): C=CN1C(=O)[C@H]2CN(C(=O)CCOC[C@H](C)Nc3cn[nH]c(=O)c3C(F)(F)F)CCN2c2ncc(C(F)(F)F)cc21
InChIKey: MICSEBMQDDZSJK-SUMWQHHRSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 1.173 nM (pChEMBL 8.930000305175781)
Descriptors: MW 589.5, ALogP 2.62, HBA 8, HBD 2, PSA 123.76, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: FYUWDBLTIXSKFM-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 610.63, ALogP 3.36, HBA 5, HBD 4, PSA 125.63, QED 0.34
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(O)c4)s3)cccc2s1
InChIKey: YRYWPGDDFDRBPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.42, QED 0.46
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(F)(C(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: WQUGCKCCOOBUNT-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 571.63, ALogP 4.31, HBA 6, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1
InChIKey: ZHJGXPCMCSZPPK-QGZVFWFLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 538.57, ALogP 5.31, HBA 7, HBD 0, PSA 78.07, QED 0.32
Compound (SMILES): O=C(CN1CCN(C(=O)C2COc3ccccc3O2)CC1)Nc1ccccc1Cl
InChIKey: NWMCBRMMSYMAEW-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.88, ALogP 2.26, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2c1=O
InChIKey: NHLNVIQVLUIIPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.28, ALogP 3.91, HBA 3, HBD 1, PSA 59.3, QED 0.72
Compound (SMILES): CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc43)cn12
InChIKey: HUBKVFMGQNKJSC-RRPNLBNLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 563.71, ALogP 7.11, HBA 7, HBD 2, PSA 98.37, QED 0.23
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(C)cc2)oc1C
InChIKey: SXCMSTGPRZRAMW-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 19.19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 245.28, ALogP 3.14, HBA 4, HBD 0, PSA 52.33, QED 0.78
Compound (SMILES): N#C[C@H]1C[C@H]1c1c(Cl)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: GPMGDUIAVSFGGH-PSASIEDQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulator activity at GluA2-AMPA receptor (unknown origin) by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.2, ALogP 3.89, HBA 6, HBD 0, PSA 75.98, QED 0.63
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1CC1CCC(c2ccccc2)O1
InChIKey: OBJZAQZWSSSART-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum 3D7 plasmepsin II
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 515.66, ALogP 6.74, HBA 5, HBD 1, PSA 70.14, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOYLCDWZMBZEQT-PFQPMKHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 499.65, ALogP 5.19, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: ZZTQCBJBOCONEN-KKMKTNMSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 531.38, ALogP 3.6, HBA 6, HBD 2, PSA 139, QED 0.29
Compound (SMILES): CC(C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CIZXXBCANQMIJH-JAZUPRQQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 585.87, ALogP 7.49, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCc3ccccc32)n1
InChIKey: CMLSHYPXQHBAPC-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.38, ALogP 2.44, HBA 5, HBD 2, PSA 84.14, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C(=Cc1ccc(O)cc1)C(=O)N2
InChIKey: VCTGSTAOKPHFTO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3 beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 310.31, ALogP 3.06, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): Cc1oc(CN(C)C(=O)CCc2nc(C3CC3)no2)cc1C(=O)O
InChIKey: QFOSACYCLBYVKP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.34, ALogP 2.14, HBA 6, HBD 1, PSA 109.67, QED 0.83
Compound (SMILES): COc1cccc(-c2c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)[nH]c(C)c2C(C)=O)c1
InChIKey: YMHHKVMTYOCVDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 443.55, ALogP 4.5, HBA 5, HBD 2, PSA 77.25, QED 0.44
Compound (SMILES): NC(=O)/C=C/c1ccc(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
InChIKey: JSGLUNPVTCZSDP-MDWZMJQESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 412.45, ALogP 3.41, HBA 4, HBD 3, PSA 124.09, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(N)(C(F)(F)F)C2)c1
InChIKey: KRBGLYUOYPTFNI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.44, ALogP 4.77, HBA 5, HBD 2, PSA 94.62, QED 0.42
Compound (SMILES): CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NTBZIOLBGKVPSB-IYIYPNBDSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3373
Compound (SMILES): COc1ccc(-c2ccccc2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: MWQAMPAOEIHJPP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.51, ALogP 4.07, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: UQKNCQXHKZNFDX-HTAPYJJXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.52, ALogP 2.98, HBA 5, HBD 3, PSA 107.55, QED 0.56
Compound (SMILES): CCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: AKIVVMYBVNRBGA-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.21, ALogP 9.37, HBA 5, HBD 1, PSA 64.94, QED 0.16
Compound (SMILES): N#Cc1ccc(C(=O)NCCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIKey: INMCSWLTNGEANX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 409.37, ALogP 3.61, HBA 5, HBD 1, PSA 94.5, QED 0.7
Compound (SMILES): CCc1ncc(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FRDVGUXFUNBLSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.59, ALogP 6.53, HBA 6, HBD 2, PSA 93.28, QED 0.27
Compound (SMILES): Nc1ccc(Sc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cn1
InChIKey: SRBNGKHARUCGJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 387.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.42, ALogP 5.48, HBA 4, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2cccc(F)c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IOJPLBBVLLYCGI-YIWRBZKQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 501.52, ALogP -0.02, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): COCc1noc([C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5ccc6ncccc6c5)c4n3)C2)n1
InChIKey: AUUYRPYIBKKRRI-HUUCEWRRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 521.38, ALogP 4.4, HBA 10, HBD 1, PSA 116.67, QED 0.35
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OCCNC(=O)CCc3ccc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cnnc45)c(N)n3)cc2)C(C)(C)C)cc1
InChIKey: IPOBDFFCDGTMLE-GNFFXYLRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to human N-terminal His-6 tagged EED expressed in Escherichia coli strain BL2(DE3) by SPR analysis
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1055.21
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(-c3ccc(N4CCNCC4)cc3)cc(O)c12
InChIKey: WLGGCOPVDMLYSP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.46, ALogP 4.24, HBA 5, HBD 2, PSA 65.71, QED 0.54
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cc2ccccc2o1)C(C)C)C(=O)OCC
InChIKey: DEQZBKRQITYMJC-WCTVRXQSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 4343 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.59, ALogP 2.09, HBA 8, HBD 3, PSA 153.04, QED 0.25
Compound (SMILES): O=C(NCc1ccco1)[C@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: PIZAKYWLGBGKKY-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 492.32, ALogP 1.61, HBA 6, HBD 3, PSA 131.51, QED 0.5
Compound (SMILES): O[C@@H](C[C@H]1c2ccccc2-c2cncn21)c1cc2ccoc2cc1F
InChIKey: OULKBZIDWGHWLH-HKUYNNGSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 334.35, ALogP 4.46, HBA 4, HBD 1, PSA 51.19, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JNAQFODEBCMESQ-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1388.72
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: HDEVQVQMNFISGX-BAXAEGEVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by HTRF assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 335.32, ALogP 2.44, HBA 6, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): COc1cccc(CC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1
InChIKey: UEBIFTJSRKVTSQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 358.4, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): Cc1ccc(CC2OC(=O)c3cc(N4CC[C@@H](O)C4)ccc32)cc1F
InChIKey: IGTDKOQEALYXPR-NYRJJRHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)CBr)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: OKMXPBKFPGZLQI-INIZCTEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.24, ALogP 3.78, HBA 4, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O
InChIKey: QEBAHZCEEIGILM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 522.95, ALogP 3.11, HBA 8, HBD 2, PSA 120.66, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C1CCCCC1)C(N)=O)C1CCCCC1
InChIKey: MZFWDKYFOFQLEF-DCTDXWPDSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 3627.2
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN(C)CCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: WLAFRCWZJRDTPO-QHJHHLAQSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 697.85, ALogP 4.96, HBA 7, HBD 1, PSA 115.91, QED 0.25
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: NFXZAFCZOMISJH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant 6 his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQYSGFRKM-E as fluorogenic substrate incubated for 15 mins by FRET based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.37, ALogP 4.83, HBA 6, HBD 2, PSA 109.84, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)B(O)O)[C@@H](C)O)C1CCCC1
InChIKey: IFUXMXDTFQHFDE-QPNXVFALSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 414.27
Compound (SMILES): Cc1ccc(NC(=O)CSC(N)=O)cc1
InChIKey: AMFKAPYZBVUXHC-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 224.28, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC(=O)N(c1ccc2ncsc2c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1
InChIKey: DKFJSNVNVRGJCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibition of human P2X4 stably expressed in human HEK293 cells assessed as intracellular calcium flux incubated for 30 mins in presence of agonist Benzoylbenzoyl-ATP by Fluo8-AM dye based FLIPR assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.92, ALogP 5.21, HBA 5, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FXTIMSGNOBJVAE-HDICACEKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 474.61, ALogP 3.94, HBA 6, HBD 3, PSA 91.09, QED 0.36
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccccc3Cl)o2)c(F)c1
InChIKey: XCXOFIAKVMFBMR-ZBEGNZNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.8, ALogP 3.37, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Cl)cc5)ccc43)co2)cc1
InChIKey: HRPRGOADNBAMIA-KGVSQERTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 478.9, ALogP 8.19, HBA 3, HBD 0, PSA 30.96, QED 0.25
Compound (SMILES): CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
InChIKey: IAASOIULJHHJRF-DKYHJMRNSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of RyR2 in Casq2 gene knockout mouse cardiomyocytes assessed as reduction in calcium sparks frequency incubated for 30 mins
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 639.83, ALogP 4.02, HBA 9, HBD 0, PSA 139.83, QED 0.18
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3cccc(COCCOCCOCCOCCOCCOCCO)c3)c2C(=O)Nc2ccccc2)C1
InChIKey: RDBNHWGFOOPNCO-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 698.88, ALogP 5.36, HBA 10, HBD 3, PSA 133.81, QED 0.11
Compound (SMILES): Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl
InChIKey: VFCXPGVHRBRGCL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 3697 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.39, ALogP 5.6, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1cccnc1
InChIKey: CLMIRVJQVIHTAV-NXCFDTQHSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 515.44, ALogP 5.85, HBA 5, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): c1cc(-c2ccc3[nH]ncc3c2)ccn1
InChIKey: CILGVAIRQUNMLT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 112.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2cn3cccnc3n2)nn1
InChIKey: SXUFGUQQFYCNHW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 578.66, ALogP 4.01, HBA 9, HBD 1, PSA 127.38, QED 0.26
Compound (SMILES): Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: IKADGSKSFBAGRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 7693 nM (pChEMBL 5.110000133514404)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChIKey: OTZWZUHDCONCKN-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.53, ALogP 1.64, HBA 10, HBD 2, PSA 153.45, QED 0.51
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)cc1
InChIKey: DFGQUMJGXYWZSB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.46, ALogP 2.96, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CSCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-BRWVUGGUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)ncc1Cl
InChIKey: JCZOCPIFYYZNQN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.9763 nM (pChEMBL 9.010000228881836)
Descriptors: MW 530.05, ALogP 5.1, HBA 8, HBD 3, PSA 124.52, QED 0.37
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: BDCBAMRLYXORPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.43, ALogP 5.56, HBA 4, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): Cc1cccc(-c2cc(C)c(Oc3cc(N)nc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIKey: BLSFDIVGDFSADF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.5, ALogP 6.06, HBA 6, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(NC(=O)N3CCN(C)CC3)c2)CC1
InChIKey: DFGUPRCIMMSRGE-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.69, ALogP 4.71, HBA 4, HBD 2, PSA 67.92, QED 0.5
Compound (SMILES): CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1
InChIKey: NOIIUQYBQWFTTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.47, ALogP 3.51, HBA 8, HBD 1, PSA 93.13, QED 0.69
Compound (SMILES): Cc1cncc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)n1
InChIKey: NPMCUWXXGDNPEI-WMZOPIPTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 398.27
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c(Cl)c3)nc2n1C1CCCC1
InChIKey: RDIVXRGNQQOLRV-MGBGTMOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 694.31, ALogP 7.43, HBA 10, HBD 2, PSA 118.09, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(N)=O)C(C)C)cc2)c(C)c1
InChIKey: IIJRWTNHXPMWIL-RJCZZMSDSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1501.71
Compound (SMILES): Nc1nnc2ccc(N[C@H]3CC[C@@H](Nc4ccnc(C(F)(F)F)n4)CC3)nn12
InChIKey: KAHZIFKWPUBHKG-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.38, ALogP 2.35, HBA 9, HBD 3, PSA 118.94, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(C1CC1c1ccccc1)n2[C@H]1CC[C@H](O)CC1
InChIKey: INUCIRHSWFLFKZ-BZKVGYQJSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.55, ALogP 6.06, HBA 5, HBD 1, PSA 64.08, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: ZQXIMAIEMUSYSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 504.44, ALogP 5.13, HBA 7, HBD 2, PSA 77.57, QED 0.45