lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2COc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: YWNJIZNHJDHEFX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.23, HBA 4, HBD 1, PSA 67.45, QED 0.57
Compound (SMILES): CC1(C)COc2c(ccc3cccnc23)C1=O
InChIKey: WAVAZIAKAFMICI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.84, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc2c3cccn3c3cc(Cl)ccc3[n+]2nc1C
InChIKey: ZNWAMPIWKRFVLD-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.75, ALogP 3.5, HBA 2, HBD 0, PSA 21.4, QED 0.36
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCO)ccc(O)c2[nH]1
InChIKey: LAXUZKBMSNSUBP-ZDUSSCGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.34, ALogP 0.63, HBA 5, HBD 5, PSA 105.58, QED 0.48
Compound (SMILES): CC1CCN(C[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](CNCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC2=O)CC1
InChIKey: KWVLGYVZLAZJIX-IHGYGDGGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human His-Avi-TEV-tagged KRAS G12D mutant expressed in Escherichia coli BL21(DE3) by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1919.3
Compound (SMILES): CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(NC(=O)Cc4ccccc4)n[nH]3)C2)CC1
InChIKey: KTODDFPIWZQNDC-CVEARBPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 382.46, ALogP 3.51, HBA 4, HBD 3, PSA 96.11, QED 0.71
Compound (SMILES): CCCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)nc2n(CCC)c1=O
InChIKey: DGTXIKMZQXJEGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 534.67, ALogP 2.53, HBA 12, HBD 2, PSA 145.36, QED 0.28
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: WYXABCXDLDDYMW-PGRGYFNBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate incubated for 10 mins prior to testing by spectrophotometry based esterase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.36, ALogP -2.11, HBA 7, HBD 5, PSA 159.18, QED 0.42
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: KMXCBWFCHIVUJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 6806 nM (pChEMBL 5.170000076293945)
Descriptors: MW 483.41, ALogP 4.22, HBA 7, HBD 3, PSA 98.99, QED 0.38
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)F)C4)n2n1)C1CC1
InChIKey: BHNDJUYEDBRJRX-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): COC(=O)c1cccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)c1
InChIKey: QLIOQAGIUQUONF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 420.47, ALogP 5.06, HBA 5, HBD 1, PSA 80.76, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
InChIKey: NKMGCTJBEBJYHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 594.53, ALogP 5.67, HBA 9, HBD 1, PSA 90.1, QED 0.27
Compound (SMILES): OC[C@]1(c2ccc(F)cc2)NC[C@H](O)[C@H]1O
InChIKey: PPOXPJWNJJAFEN-HBNTYKKESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 227.24, ALogP -0.66, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): N#CCc1n[nH]c2cc(Cl)c(Br)cc12
InChIKey: FAGVHGZPQSWXCE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Negative allosteric modulation activity at CK2alpha (unknown origin) assessed as inhibition of CK2alpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.52, ALogP 3.04, HBA 2, HBD 1, PSA 52.47, QED 0.87
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)c(F)c1
InChIKey: IHQZURPQWHVABK-MUWHJKNJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 219.18, ALogP 2.66, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C(Br)(Br)[C@H]2S1(=O)=O
InChIKey: DZYBRGUNKNPEKM-BBIVZNJYSA-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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 391.04, ALogP 0.3, HBA 4, HBD 1, PSA 91.75, QED 0.51
Compound (SMILES): Cc1c(C(C#N)c2cc(F)cc(F)c2)nc(SC(C)C)[nH]c1=O
InChIKey: OPEYQNQGSJIYIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.38, ALogP 3.51, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: UQNZKKXJBMSBJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.93, ALogP 5.7, HBA 7, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): CCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: IFGUCAUYPNXMNU-QFIPXVFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 489.65, ALogP 5.06, HBA 6, HBD 3, PSA 82.42, QED 0.32
Compound (SMILES): O=C(NCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)c1ccc(F)cc1
InChIKey: MFWKVQMVFJFMGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 396.39, ALogP 2.79, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2sccc2n1
InChIKey: OUGDSHIONJOJDU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 41.38 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.61, ALogP 5.12, HBA 9, HBD 1, PSA 79.82, QED 0.39
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(OC)c1O
InChIKey: OSKLHRHMCHAPFW-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 624.68, ALogP 4.48, HBA 7, HBD 3, PSA 125.4, QED 0.26
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: VNIKCLWHBUKISM-NDEPHWFRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 575.11, ALogP 3.98, HBA 4, HBD 2, PSA 98.82, QED 0.27
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CC3)cc1Cl
InChIKey: FBDJXWMQASRPTJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) Glu397, Phe26, Tyr390, Leu353 residues
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.85, ALogP 3.64, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=P(O)(OC1=Cc2ccccc2Sc2ccccc21)OC1=Cc2ccccc2Sc2ccccc21
InChIKey: ZBALCJWXWPYZAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 514.56, ALogP 8.45, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(Cl)ccc(Cl)c2c1=O
InChIKey: ANMPGAUFPGVOHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2R expressed in mouse AtT20 cells by FLIPR membrane potential assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.3, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5cnc(C)s5)cc4)c3n2)C1
InChIKey: CWVBLIPMSCJZTO-IQMFZBJNSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.46, ALogP 4.73, HBA 8, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): O=C(NCCCCCCCCc1ccc(O)cc1)[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: CUEIHNLADNVNAM-HKTXSPCFSA-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 997.25, ALogP 7.49, HBA 7, HBD 5, PSA 177.25, QED 0.05
Compound (SMILES): O=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: MEKFXUFACKZUCV-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.33, ALogP 1.73, HBA 5, HBD 1, PSA 63.16, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NC(CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1
InChIKey: WJXQOQJFJMKGJJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 468.58, ALogP 2.33, HBA 6, HBD 6, PSA 149.02, QED 0.21
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
InChIKey: PIYRZERUGHECIE-VAWYXSNFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to recombinant human His-tagged STING by measuring fluorescent signals in the presence of d2 labelled STING wild type ligand by HTRF based microplate reader analysis
Measurement: IC50 = 0.0623 nM (pChEMBL 10.210000038146973)
Descriptors: MW 879.98, ALogP 4.7, HBA 16, HBD 5, PSA 272.45, QED 0.06
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC
InChIKey: WOPREVPLYQFHHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 599.95, ALogP 5.83, HBA 7, HBD 2, PSA 126.66, QED 0.26
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2c1=O
InChIKey: MIPDODRAFFXTFR-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 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 393.34, ALogP 4.38, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCCCC1=N2
InChIKey: XJALVWNRLTXILY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 341.5, ALogP 4.36, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CC1(N)CCN(c2nn3c(-c4ccc(F)cc4F)cnc3s2)CC1
InChIKey: ZGROGDMIGGHZAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.41, ALogP 3.05, HBA 6, HBD 1, PSA 59.45, QED 0.77
Compound (SMILES): C#CCNC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3scnc3c2)c1
InChIKey: JVFLJRMBLLRDHD-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 capsid protein monomer assessed as dissociation constant by SPR analysis
Measurement: Kd = 8393 nM (pChEMBL 5.079999923706055)
Descriptors: MW 496.59, ALogP 3.66, HBA 5, HBD 2, PSA 91.4, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC
InChIKey: HWVFWAOBXHFIOD-BRLXHWNCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 3289.79
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: KJJWOVIQRJNQJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 647.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 910.91, ALogP 5.75, HBA 13, HBD 5, PSA 224.37, QED 0.05
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(F)c3)nc3ccccc23)n[nH]1
InChIKey: ZFTSXLVVPIRSPT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 366.38, ALogP 4.3, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(CO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: XCVUPJBVKKACQB-KJOQGJGQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.64, ALogP 3.88, HBA 5, HBD 2, PSA 65.04, QED 0.65
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: QWYUUBBTIYYNJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.5, ALogP 2.82, HBA 6, HBD 1, PSA 81.49, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NCKMVCHFXQTBIR-YZXGFTLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 3074.59
Compound (SMILES): Nc1nncc(-c2ccc(Br)cc2)n1
InChIKey: YVDVINSIUHWSPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.09, ALogP 1.88, HBA 4, HBD 1, PSA 64.69, QED 0.84
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C3CC3)cnc21
InChIKey: OGYFWWOEHHCUJO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.38, ALogP 2.3, HBA 6, HBD 3, PSA 120.05, QED 0.68
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: UHBNUHALRRHSEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 575.8, ALogP 6.65, HBA 6, HBD 1, PSA 79.7, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CCCc2ccccc2)cc1
InChIKey: VWUQUCBDWFTVEW-AFEGWXKPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 761.36, ALogP 3.38, HBA 6, HBD 6, PSA 174.6, QED 0.1
Compound (SMILES): Cc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1
InChIKey: UVYZONNTWFHSPK-KPKJPENVSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.48, ALogP 7.84, HBA 3, HBD 0, PSA 30.96, QED 0.27
Compound (SMILES): O=C(CNc1ccccc1)Nc1n[nH]c2cnc(Nc3ccccc3)cc12
InChIKey: MYBPJNFBBWLYQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.41, ALogP 3.75, HBA 5, HBD 4, PSA 94.73, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCOC1
InChIKey: LPDJLONKZFUKOX-YGRLFVJLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 303.12
Compound (SMILES): CCC1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: AIZFCBGYSFGUNU-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 409.88, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.63
Compound (SMILES): CN(CC(=O)OCCCCCCCCCCCCNC(=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)C(=O)OC(C)(C)C
InChIKey: ALBMKRFTUPSBFQ-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1148.46
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C)CCN31
InChIKey: PWUQGBVBMYWMBD-ZBFHGGJFSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.53, ALogP 5.09, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)Cn2sc3cc(F)ccc3c2=O)c1
InChIKey: GKBALTXXKFZZQJ-UHFFFAOYSA-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-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.36, ALogP 2.85, HBA 5, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCC(N6CCNCC6)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: SFYNOFFYMQHBAL-UHFFFAOYSA-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 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 529.69, ALogP 3.63, HBA 7, HBD 3, PSA 94.33, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccncc3)C2)cc1
InChIKey: PTRYHJDQILXUAK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 521.42, ALogP 6.18, HBA 5, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(-c3ccc4ncc5c(c4c3)n(C3CCOCC3)c(=O)n5C)cn2)CC1
InChIKey: CHIVVHFCDIOXIN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.59, ALogP 3.08, HBA 8, HBD 1, PSA 97.52, QED 0.46
Compound (SMILES): Cc1c(C(C#N)c2cccc(Cl)c2)nc(SC(C)C)[nH]c1=O
InChIKey: JQLFPLRGFSFBGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.84, ALogP 3.89, HBA 4, HBD 1, PSA 69.54, QED 0.68
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: XYUVOEHGWQAMIB-UHFFFAOYSA-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 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl
InChIKey: OCZQLQZPYCOVIK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.76, ALogP 2.89, HBA 6, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): CC[C@@H](C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: SJNWHFJTPNZDHE-QGZVFWFLSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1cccc2ccccc12)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: JZXJZHIDJSRQQK-HKBQPEDESA-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 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 576.7, ALogP 4.55, HBA 4, HBD 2, PSA 98.82, QED 0.21
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: CDWRTTIMIXKSQW-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 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(C)[nH]n1
InChIKey: BIRRSDWJJGTSDW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.51, ALogP 2.25, HBA 7, HBD 2, PSA 106.83, QED 0.41
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=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: YHBUIFXMNRNUII-ACZCQCEDSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 991.24, ALogP 7.18, HBA 7, HBD 5, PSA 194.32, QED 0.05
Compound (SMILES): C[C@H]1COC(=O)N1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: IHRMXTJWGFFLSO-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.38, ALogP 2.32, HBA 8, HBD 1, PSA 106.7, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC(F)(F)F)CC1
InChIKey: XASDOQNWFDCJJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.35, ALogP 1.8, HBA 5, HBD 1, PSA 68.36, QED 0.91
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: YISSGLCFSAVMBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 551.66, ALogP 4.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCOB1O)[C@@H](C)O)C1CCCC1
InChIKey: JDRUDVAWOPXUQK-AFCVYNCWSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 426.28
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCOCCO)cs2)cc1
InChIKey: JQIJHXJGQADGDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 255.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 387.44, ALogP 0.7, HBA 9, HBD 3, PSA 140.84, QED 0.42
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CCC(=O)Nc2ccc(N3CCC(Nc4nnc(N)s4)CC3)nn2)nn1
InChIKey: WVCLPARQTBJZFH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.67, ALogP 2.82, HBA 12, HBD 3, PSA 152.66, QED 0.29
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C5COC5)CC4)cc3)n2)cc1
InChIKey: FGEUDBLZSFKHNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.56, ALogP 4, HBA 7, HBD 2, PSA 103.17, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: BYNUJUUPDFSJEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.55, ALogP 3.77, HBA 7, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): CCCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: ZHOQZNOPUNQORK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 345.45, ALogP 5.24, HBA 4, HBD 1, PSA 42.99, QED 0.5
Compound (SMILES): Fc1ccc2c(ccn2CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: DBPJVKYCLAAALW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.59, ALogP 5.97, HBA 3, HBD 0, PSA 11.41, QED 0.31
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NC(=O)CCCC(=O)NO)c2C)c(=O)[nH]1
InChIKey: JVJHVWBGQFZMDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 675.79, ALogP 3.96, HBA 9, HBD 5, PSA 186.06, QED 0.16
Compound (SMILES): COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
InChIKey: MTNBRBDFNSGQKB-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.47, ALogP 2.31, HBA 7, HBD 3, PSA 123.16, QED 0.65
Compound (SMILES): C=Cc1n[nH]c2cc([N+](=O)[O-])c3ncc4ccccc4c3c12
InChIKey: XLPQUGATOLTHDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full-length human Pim-1 using RSRHSSYPAG as substrate incubated in presence of [gamma33P]ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 290.28, ALogP 3.82, HBA 4, HBD 1, PSA 84.71, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCCCC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
InChIKey: LXMJPSJCAXTTPP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 623.84, ALogP 5.89, HBA 5, HBD 2, PSA 88.75, QED 0.28
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2cccc3[nH]cnc23)C2CCN(C)CC2)cc1
InChIKey: VBZOWVZLLQKLSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 449.6, ALogP 4.4, HBA 4, HBD 2, PSA 73.49, QED 0.53
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: PEDNLNJDSWXPFY-KJWDQOKMSA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 669.8, ALogP 4.23, HBA 7, HBD 2, PSA 124.7, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: YMFNEYWPMKYGQY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 527.58, ALogP 4.52, HBA 8, HBD 3, PSA 117.81, QED 0.21
Compound (SMILES): CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1c(C(F)(F)F)nn2C
InChIKey: VYKYPFNZXPZMKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.26, ALogP 4.96, HBA 6, HBD 3, PSA 96.76, QED 0.38
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnccn1
InChIKey: PKOIUORCFUIOJD-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.79, ALogP 3.81, HBA 5, HBD 2, PSA 92.18, QED 0.74
Compound (SMILES): CCc1nc([C@@H](N)CC(C)C)nc2cc(OC)c(-c3cnco3)cc12
InChIKey: HJFMOJJCYFCTLU-AWEZNQCLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.43, ALogP 3.9, HBA 6, HBD 1, PSA 87.06, QED 0.73
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2cccs2)n1
InChIKey: WUXYXUSWMVGGNN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition of Escherichia coli N-terminal hexahstidine-tagged TS by steady-state kinetic analysis
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 295.37, ALogP 2.86, HBA 6, HBD 2, PSA 82.75, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(NCc4ccc(C)cc4)c3c[n+]1CC2.[Cl-]
InChIKey: PBTPXPWWMFYYLL-UHFFFAOYSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.55, ALogP 5.3, HBA 4, HBD 1, PSA 43.6, QED 0.41
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: XSXCQWXAFRASGU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at ODN2006 stimulated human TRL9 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by ODN2006 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): OC1CCCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1
InChIKey: NWKZHHQAMBFFCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 391.9, ALogP 4.85, HBA 4, HBD 1, PSA 41.29, QED 0.54
Compound (SMILES): CC(C)COC(=O)N1c2ccccc2NC(=O)[C@H]1CC(C)C
InChIKey: DHUZTODPZZIXFV-OAHLLOKOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 304.39, ALogP 3.65, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): O=C(N1CC[C@@H](c2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: KKRCWEICXMGION-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.84, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2COC2)CCN31
InChIKey: NMWPVQJXWQMKDA-QAPCUYQASA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.57, ALogP 4.63, HBA 7, HBD 1, PSA 79.82, QED 0.5
Compound (SMILES): Cl.Oc1cc(Cl)ccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MNMSWUFXEOYHMY-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3sc(N[C@H]4CC[C@@H](N)CC4)nn23)cn1
InChIKey: BWVVWIPMDANYOZ-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.44, ALogP 2.54, HBA 8, HBD 2, PSA 90.36, QED 0.76
Compound (SMILES): COc1ccc(C2=CCCC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: GRNXBTQUVZRWSJ-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.51, ALogP 3.97, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: OYXQGIWYGDOFOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.92, ALogP 4.22, HBA 8, HBD 3, PSA 105.57, QED 0.41
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1
InChIKey: HGCVWICUBZDORS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 558.56, ALogP 6.56, HBA 6, HBD 4, PSA 104.1, QED 0.16
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CCC(=O)Nc2ccc(N3CC[C@@H](Nc4nnc(NC(=O)Cc5ccccn5)s4)C3)nn2)nn1
InChIKey: IFDIEWVKDRCJLV-HSZRJFAPSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 638.76, ALogP 3.42, HBA 13, HBD 3, PSA 168.63, QED 0.18
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(F)c(F)c3)C2)cc1F
InChIKey: OVZGHUHVSUPCAA-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=c1[nH]cc(CSc2cnc3cc(Cl)ccc3c2)[nH]c1=O
InChIKey: NBQRJOIQCJRZOK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 319.77, ALogP 2.56, HBA 4, HBD 2, PSA 78.61, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: QNRAATFNBCBMPO-INIZCTEOSA-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 416.44, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.53