lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccn(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)Nc1ccc(F)nc1
InChIKey: VMNMLROOGKPMCT-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 409.3, ALogP 3.51, HBA 6, HBD 1, PSA 102.95, QED 0.3
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C2CCC2)nn1C1CCS(=O)(=O)C1
InChIKey: GBYIAQBMROPMPF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.37, ALogP 3.83, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(Cl)c1
InChIKey: NDASAIKCDQSOAH-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.92, ALogP 3.48, HBA 5, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12
InChIKey: VPZGFKSLFAEGRG-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.88, ALogP 3.62, HBA 7, HBD 4, PSA 126.54, QED 0.35
Compound (SMILES): COc1ccccc1/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VHXQVBQMTOWEID-FUFFUZGLSA-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 = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 513.56, ALogP -0.15, HBA 12, HBD 5, PSA 195.1, QED 0.23
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DDMGJRKYXSZHDJ-HVKKXNSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR in SH-SY5Y cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1787.98
Compound (SMILES): CCN1CCC(NC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)c2ccccc2)C(=O)C1=O
InChIKey: BVONRJCOMVEKSA-ABQJHKKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.71, ALogP 0.19, HBA 9, HBD 3, PSA 188.36, QED 0.19
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)c1Cl
InChIKey: UYQMDAULJCUIOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 595.49, ALogP 5.41, HBA 10, HBD 2, PSA 117.63, QED 0.27
Compound (SMILES): CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NCCOCCNC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c4ccc(O)c(OC)c4)C(C)C)C(=O)OCC)cc3)c2n1
InChIKey: YREZZSNAITUJPZ-UQIXBXJYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB activation incubated for 18 hrs by SEAP-based spectrophotometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 933.03, ALogP 1.72, HBA 17, HBD 8, PSA 309.57, QED 0.02
Compound (SMILES): C#CCCn1cc(-c2cccc3c2ccn3C(=O)C2CCCN2C#N)c(C(F)(F)F)n1
InChIKey: ZQBSDVXCDQHXJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.41, ALogP 4.13, HBA 6, HBD 0, PSA 66.85, QED 0.47
Compound (SMILES): COc1cccc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: NDNZEVXFMRNEPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.39, ALogP 2.14, HBA 5, HBD 2, PSA 111.38, QED 0.74
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: PNKHHZCOQKVFMT-RLOXAXCNSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 708.54, ALogP 0.51, HBA 19, HBD 6, PSA 268.96, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OFPOZEFXTIZAHE-YZXGFTLRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2991.64
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(Cc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: VYFLXJGFQBSXPV-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.52, ALogP 3.59, HBA 5, HBD 1, PSA 65.9, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccc(C=C2Cc3cc(OC)ccc3C2=O)cc1
InChIKey: RCWXHDBGQZGVNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nn3ncc4ccccc43)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: OPMHFENUIVQXDF-YIXPDJLGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 22810 nM (pChEMBL 4.639999866485596)
Descriptors: MW 699.67, ALogP 1.57, HBA 16, HBD 1, PSA 206.11, QED 0.2
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1-c1ccc(-c2c(-c3ccncc3)n[nH]c2C)cc1
InChIKey: PYFQJXSTRIPAOA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(CC#N)cc1
InChIKey: OWRHUAQAKYKWGX-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 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.47, ALogP 5.49, HBA 5, HBD 1, PSA 83.18, QED 0.41
Compound (SMILES): NNC(=O)c1nc(-c2ccc3ccccc3c2)cc(N2Cc3ccccc3C2)n1
InChIKey: XGEGFFNOHFBLGB-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 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.44, ALogP 3.42, HBA 5, HBD 2, PSA 84.14, QED 0.32
Compound (SMILES): O=C(CNc1cccc(F)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: FJDOLTIGLRJBOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.5, ALogP 6.63, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(N)=O)c(C(N)=O)c2-c2ccccc2)cc1C
InChIKey: RDTLQGGDVQNIJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 334.38, ALogP 2.35, HBA 4, HBD 2, PSA 104, QED 0.76
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: ALXDIYXXVBXYGK-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.59, ALogP 3.76, HBA 7, HBD 3, PSA 113.24, QED 0.47
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(Br)ccc3nc21
InChIKey: UYWAHTTZGWQUAI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): COCCO[C@H]1CC[C@H](N(C)C(=O)c2cc(-c3cncs3)cc3[nH]ccc23)CC1
InChIKey: QWPFBTCNTUXUQZ-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.54, ALogP 4.34, HBA 5, HBD 1, PSA 67.45, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)[C@H]1NC(C)=O
InChIKey: RKVUJSBAPOGGOU-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 421.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.62, ALogP 4.79, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: OIMRDPJKJZRCMN-ZULIPRJHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 475.59, ALogP 0.9, HBA 5, HBD 5, PSA 149.26, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: KEKKEAGFUCCIRE-UKHJDZQCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 2054.44
Compound (SMILES): Nc1ccc(CC2C(=O)Nc3ccccc32)cc1
InChIKey: CKTWXAFQZGEACT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.29, ALogP 2.55, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: YUUOVSLHZXGIKO-BXWFABGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.54, ALogP 2.25, HBA 5, HBD 4, PSA 136.11, QED 0.46
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4cccc(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: JTLJILDNBSGWGP-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 779.93, ALogP 8.26, HBA 8, HBD 2, PSA 124.84, QED 0.11
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H]1CN(C)CCO1)S(=O)(=O)c1ccc(O)cc1
InChIKey: RICMCJHPQPBTLA-DMTNHVFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 549.69, ALogP 2.07, HBA 8, HBD 3, PSA 128.64, QED 0.37
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cc(C)ccc21
InChIKey: VZSAXEDJYZPWBQ-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 385.51, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)O
InChIKey: WINMLZWYPTWRES-ILXRZTDVSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 322.41, ALogP 0.92, HBA 4, HBD 4, PSA 112.65, QED 0.54
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(C6CC6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: SVLAIQZWTIQXOL-FRZFILDFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 713.49, ALogP -0.86, HBA 19, HBD 7, PSA 316.76, QED 0.13
Compound (SMILES): CCc1c(-c2csc(CCCN)n2)[nH]c(C)c1C(C)=O
InChIKey: BNBLIFSAGIHMCH-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 291.42, ALogP 3.1, HBA 4, HBD 2, PSA 71.77, QED 0.8
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-BKUUIBJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by competitive radioligand receptor binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(-n2c(C)nc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)cc1
InChIKey: WJSSCHPUSPPZEI-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 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 405.46, ALogP 5.43, HBA 5, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): C=CCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: PXKZSJWEOXPCGI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 763.7, ALogP 8.04, HBA 10, HBD 0, PSA 111.64, QED 0.1
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1cncn1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: DDXGNUQQXISOJG-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 530.63, ALogP 2.13, HBA 6, HBD 2, PSA 116.64, QED 0.31
Compound (SMILES): COc1ccc(C(c2cc3cc(Cl)ccc3o2)n2cncn2)cc1
InChIKey: WHINLIHQQVZLRK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.78, ALogP 4.32, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: WBPBBIBVCUJBLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.34, ALogP 3.99, HBA 5, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4(F)CC4)CC3)n2n1)C1CC1
InChIKey: GPAZYJJBCFIHMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.44, ALogP 2.72, HBA 5, HBD 2, PSA 88.39, QED 0.83
Compound (SMILES): NNC(=O)c1nc(-c2ccc(N)nc2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: RRTZJIQIPGASFJ-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 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 375.31, ALogP 1.81, HBA 7, HBD 3, PSA 132.7, QED 0.36
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H]2C[C@@H]1[C@@H](N1CCCC1)C2
InChIKey: ZOMLWEGVNXSCIQ-FHLIZLRMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.32, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCCOC(C)=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: LYZXQPAYSGPTRV-ZDXOVATRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 595.59, ALogP -0.02, HBA 15, HBD 3, PSA 235.36, QED 0.11
Compound (SMILES): COC(=O)C1CCC(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)c2cccs2)CC1
InChIKey: ARYZNEKPRLHTGP-DALQMPMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 11.76 nM (pChEMBL 7.929999828338623)
Descriptors: MW 541.76, ALogP 5.17, HBA 8, HBD 1, PSA 89.35, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@H]1O
InChIKey: UDFJXRJYAZANFF-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 555.1, ALogP 3.65, HBA 10, HBD 4, PSA 131.34, QED 0.21
Compound (SMILES): CCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: PWOJZVLZASVBIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.44, ALogP 3.02, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: IUCNPSDEIBISNR-QYMNLJSUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1948.36
Compound (SMILES): CC(C)c1ccc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KNTXXLCLNJBCPL-DDKZFYNRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.59, ALogP 3.76, HBA 8, HBD 3, PSA 97.64, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PXGJPRXHBFMPLD-KMMHDYCCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.57, ALogP 3.97, HBA 5, HBD 1, PSA 66.15, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIKey: AJAYZVKIUHTXOJ-BZUHYQSSSA-L
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Inhibition hFc tagged CD22 incubated for 4 hrs by ELISA
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1162.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCNCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BWTACGWTTZICOC-KUWYHPFGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 16810 nM (pChEMBL 4.769999980926514)
Descriptors: MW 568.84, ALogP 7.14, HBA 4, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOc1cccc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)c1.Cl
InChIKey: NLYPBWMKSISHAA-FTBISJDPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.46, ALogP 4.18, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): CNC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WFGOCPHTDJDQJM-XHVSEXIISA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SENP1 catalytic domain using RanGAP1 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by Western blot analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 526.81, ALogP 5.87, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): COc1ccc(-c2cn3ccc(N)cc3n2)cc1
InChIKey: FXWMMUZUQHEUGR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 239.28, ALogP 2.59, HBA 4, HBD 1, PSA 52.55, QED 0.75
Compound (SMILES): CCCCCCCCSC[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: HJRCXGHCPCPVQL-ZKYLREPOSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3373
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIKey: HHJSKDRCUMVWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to PLK4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 633.66, ALogP 4.41, HBA 12, HBD 2, PSA 165.47, QED 0.14
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OC[C@@H](O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CVTIKPWJHQIBIG-PDFZZBEWSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.25, ALogP -2.27, HBA 10, HBD 7, PSA 243.34, QED 0.19
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccncn4)cc3)c2c1
InChIKey: IMAVBGNRTBOZAZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.33, ALogP 3.24, HBA 6, HBD 2, PSA 118.21, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1-c1nnco1
InChIKey: IPHUCMMLUXWXBN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 458.5, ALogP 4.05, HBA 8, HBD 2, PSA 136.89, QED 0.4
Compound (SMILES): O=C(COc1ccc(CCc2ccccc2)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: YRWJEVUHKGNJHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.62, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2NC(=O)C3CC=CCC3C2=O)cc1
InChIKey: ORVCVMNTNZCNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 349.37, ALogP -0.07, HBA 5, HBD 2, PSA 126.64, QED 0.57
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: STTRGQJCPTZPBM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 603.12, ALogP 6.78, HBA 7, HBD 3, PSA 86.72, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BGYSLTFUCVTLKC-KMMJXFMGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 4872.4
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(Cl)cc4)cc23)cc(OC)c1
InChIKey: LHNGYBCRWZUKJD-ONEGZZNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.9, ALogP 7.05, HBA 5, HBD 0, PSA 61.81, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: BEIZTBQXXSYKEO-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1120.45
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(n5cccn5)CC4)cc3)n2)cc1
InChIKey: JFSZGTXFEWOOQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 478.56, ALogP 4.18, HBA 8, HBD 2, PSA 111.76, QED 0.38
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-CMYDWJSCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: OVSQQEPLIMXLFJ-LWYBVUOESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 741.89, ALogP 1.09, HBA 8, HBD 6, PSA 215.05, QED 0.1
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)CCCC2)c1ccccc1
InChIKey: VDIZVCLMDGXOMK-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.35, ALogP 3.44, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1F
InChIKey: YQENYJJVFTVMML-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 460.37, ALogP 2.67, HBA 10, HBD 7, PSA 177.14, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N[C@@H](C)C(=O)NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
InChIKey: YXZRNAXNPBSYGO-GJUDKZCESA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21(DE3) incubated for 30 to 60 mins by fluorescent polarization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 956.06, ALogP -0.02, HBA 15, HBD 10, PSA 298.19, QED 0.08
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cn1)c1c(O)nn2ccccc12
InChIKey: VHZSZQVRABINJS-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 346.35, ALogP 3.48, HBA 6, HBD 2, PSA 88.75, QED 0.59
Compound (SMILES): COCCCOc1cc(CN(C(=O)[C@H]2CCCNC2)C2CC2)ccc1OC
InChIKey: KJTANWCXDGQBBZ-KRWDZBQOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using sheep recombinant angiotensinogen substrate incubated for 1 hr by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.5, ALogP 2.6, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCCC(O)C(O)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: NTNAUPPCXXXPSG-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.23, ALogP -1.24, HBA 7, HBD 5, PSA 161.56, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)[se]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN(C)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1)C(N)=O
InChIKey: OPNZIIAXRCLRJR-SQIMYGGZSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Displacement of mAb(D38C6)-BTN from human recombinant PKAc alpha incubated for 15 mins by microplate reader assay
Measurement: Kd = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 1916.1
Compound (SMILES): CC(=O)Nc1ncc(CN2CCCC(C(=O)Nc3ccccc3)C2)s1
InChIKey: KDWDKRBHVSULHG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.47, ALogP 2.95, HBA 5, HBD 2, PSA 74.33, QED 0.86
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4c[nH]c5ncccc45)ccc3C2=O)c1
InChIKey: KDLHGKJANPEAJT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1F
InChIKey: NKTZDNHYVJSOOU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 490.54, ALogP 3.37, HBA 7, HBD 1, PSA 87.38, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CC(C)N(C)C(C)C2)CC1
InChIKey: VNNHBIRWWAPAMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 802.53, ALogP 8.28, HBA 11, HBD 2, PSA 120, QED 0.18
Compound (SMILES): CN1CC[C@@H](Oc2ccc(F)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2Cl)C1
InChIKey: HXIYHNFNCGXLAU-LLVKDONJSA-N
Target: Ubiquitin thioesterase OTUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FW1
Assay: Inhibition of N-terminal His-6 tagged OTUB1 (40 to 271 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Ub-Rho measured after 0.5 to 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 426.83, ALogP 3.99, HBA 6, HBD 0, PSA 72.64, QED 0.49
Compound (SMILES): COc1cc(OCC2CCCCC2)ccc1C(N)=O
InChIKey: AELPJNFNRYUNNH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 263.34, ALogP 2.75, HBA 3, HBD 1, PSA 61.55, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BPMHYYFFJULORH-FMBCIXMWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 803.02, ALogP 4.1, HBA 7, HBD 5, PSA 171.96, QED 0.09
Compound (SMILES): Cc1ccc2c(c1)C1(SCC(=O)N1CCCNC(=N)N)C(=O)N2C(=O)C1CCCCC1
InChIKey: IQGVZIAITATWJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.57, ALogP 2.05, HBA 5, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)Cc2ccc(cc2)OCCSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: UPUZJNBVVNXZTE-APVMBBOASA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to SHH (unknown origin) assessed as dissociation constant by calorimetric analysis
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1590.73
Compound (SMILES): CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)ncc12
InChIKey: RHTSOOOZJCGDLW-VGSWGCGISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 425.51, ALogP 3.63, HBA 8, HBD 3, PSA 99.09, QED 0.57
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(CCO)cc13)CCC2
InChIKey: KQQOBFQDOYBUQK-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.36, ALogP 2.23, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CCC(C)n1cc(COc2ccccc2C=O)nn1
InChIKey: DTGUYIAZKKCFHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 21780 nM (pChEMBL 4.659999847412109)
Descriptors: MW 259.31, ALogP 2.64, HBA 5, HBD 0, PSA 57.01, QED 0.75