lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cccc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)c1
InChIKey: HALZKCFDBAZJKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 4.16, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(/C=C/C(=O)c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)nc2c1
InChIKey: ASHKPIIAMIIBLC-VAWYXSNFSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.9, ALogP 5.93, HBA 3, HBD 2, PSA 78.61, QED 0.27
Compound (SMILES): CCn1c(-c2ccccc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QIRWYGMZHBHEBY-HTXNQAPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 359.48, ALogP 3.12, HBA 5, HBD 1, PSA 77.45, QED 0.78
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCC2CC2)cc1OC
InChIKey: RYKOIAODKINGEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.69, ALogP 7.23, HBA 3, HBD 1, PSA 47.56, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-XSDIEEQYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)c1
InChIKey: MAOJHADEQAXYLF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.5, ALogP 4.15, HBA 5, HBD 1, PSA 46.62, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(-n3cnc(C)c3)c2)cc1
InChIKey: GFKHNUHEUMXRLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.49, HBA 5, HBD 1, PSA 53.4, QED 0.74
Compound (SMILES): CC1CCN(C(=O)c2nc(C(=O)NCC(C)(C)O)sc2-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c2Cl)CC1
InChIKey: FKJLBGFVTVIOSH-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 645.55, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2)cc2cnc(N3CCN(C(C)C)CC3)nc12
InChIKey: LZUPDJNPISWJJF-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition and measured after 20 hrs by HTRF assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 377.49, ALogP 2.83, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(C#N)c2)c1=O
InChIKey: PMXVFVBZVAKKGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.38, ALogP 1.02, HBA 5, HBD 2, PSA 103.99, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: JBHJZAONIDZRNH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.31, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1
InChIKey: ZNOWLLPAHTWELC-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity against PDL1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): O=c1oc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: OMXNVOLVJFGYGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.68, ALogP 3.51, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CCCC(CCC)n1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: PIBDDGSPCWTTPC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 620.58, ALogP 10.21, HBA 6, HBD 1, PSA 90.38, QED 0.15
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cc(-c2ccccc2F)on1
InChIKey: DJJICDKYOCVBNI-HNNXBMFYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.39, ALogP 4.3, HBA 6, HBD 1, PSA 95.15, QED 0.45
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)sn1
InChIKey: CQKFAVNVIQGNST-ZJOBFFGXSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to PIK4CB (unknown origin)
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.51, ALogP 4.15, HBA 8, HBD 1, PSA 67.58, QED 0.63
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC(=O)c2ccc(C)cc2)n1
InChIKey: CNYIWXYZNOJHQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.5, ALogP 4.76, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): N#Cc1cc([C@H]2CC[C@@H](C(N)=O)N2)ccc1OCc1ccccc1F
InChIKey: ZZDYMRPEDUYFJR-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.37, ALogP 2.55, HBA 4, HBD 2, PSA 88.14, QED 0.88
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1F)C(F)(F)F
InChIKey: FPSHLCBPWBABLK-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 665.08, ALogP 4.59, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc(N)c4)cc3c2=O)cc1OC
InChIKey: CYKUHSARNYJROC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.46, ALogP 3.17, HBA 8, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: GXXMDTMOEKZYDT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 517.54, ALogP 3.87, HBA 5, HBD 3, PSA 121.18, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3c2CCN3)c1=O
InChIKey: QQNSTELFURUZJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 1.12, HBA 5, HBD 3, PSA 92.23, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(CN2CCN(CC3CSCS3)CC2)cc1
InChIKey: ZVCCFWKMHXVYBH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.49, ALogP 2.61, HBA 4, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCN(C)C)n([C@H](C)c1ccccn1)c(=O)n3C
InChIKey: IFDPDCPPAVBWHA-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.58, ALogP 4.1, HBA 9, HBD 0, PSA 91.21, QED 0.34
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1-c1cccc(F)c1
InChIKey: MKUUVIBSMLASSE-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 2.25, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(C(F)(F)F)cc4)n3)nc2)CC1
InChIKey: UIHNAPJVFVHQJQ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.92, ALogP 4.65, HBA 7, HBD 2, PSA 69.21, QED 0.54
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCCCN3CCOCC3)c2)n1
InChIKey: WRIITWKIGMBTHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 611.77, ALogP 2.51, HBA 12, HBD 3, PSA 137.08, QED 0.25
Compound (SMILES): C=CCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: NELFCBDPXYANTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.26, HBA 6, HBD 1, PSA 53.4, QED 0.76
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)O)cc3OC)nn2)cc1
InChIKey: HUFFCCVXIBZSJE-ONNFQVAWSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NCC(F)(F)F
InChIKey: MOBXHQBQMXRILP-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.48, ALogP 4.36, HBA 7, HBD 3, PSA 114.05, QED 0.32
Compound (SMILES): Brc1ccc2c3c1CCN3CCNC2
InChIKey: HQRZASLRRCXJOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 253.14, ALogP 1.91, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)c(Cl)c2Cl)s1
InChIKey: XXZBHRMCJRHASA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 679.52, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): OCCn1cc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)cn1
InChIKey: NROLQUCDBSGNQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.79, ALogP 2.95, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ZYDZOGWXBXDOBJ-RSXGOPAZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 546.72, ALogP 5.24, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(Cl)cc1
InChIKey: QMQWXICZEALTSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.05, ALogP 5.11, HBA 9, HBD 2, PSA 113.94, QED 0.18
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)n1
InChIKey: BWBUPDTUXQDHSX-AWEZNQCLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of human MEK5 using ERK5 as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.53, ALogP 2.89, HBA 7, HBD 3, PSA 123.05, QED 0.68
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2ccccn12
InChIKey: MACIPEVSTDERLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 408.53, ALogP 2.71, HBA 8, HBD 0, PSA 58.67, QED 0.46
Compound (SMILES): CC/C=C/c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: CPWQKLYTIGAVKH-WEVVVXLNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.57, HBA 6, HBD 1, PSA 53.4, QED 0.85
Compound (SMILES): CCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: AMZBRMFNEOLNFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.46, ALogP 1.71, HBA 6, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: QZUYDXMQCPDHKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.77, ALogP 5.74, HBA 4, HBD 1, PSA 83.71, QED 0.24
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C(F)(F)F)cc(OC)c1OC
InChIKey: GZYSDVXZHBPWRC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 473.5, ALogP 4.87, HBA 6, HBD 1, PSA 55.85, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2nccc3ccccc23)nc(O)c1O)C1CCCCC1
InChIKey: JRRQPIHTVQSXCU-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human microsomal CYP2D6 expressed in baculovirus infected insect cells using luciferin-ME as substrate preincubated with enzyme/substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 3.8, HBA 6, HBD 3, PSA 108.23, QED 0.62
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(F)cc2C(F)(F)F)no1)NO
InChIKey: QJELKHPYTGUQHI-BEFAXECRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-pNA as substrate preincubated for 20 mins followed by substrate addition and further incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.52, ALogP 5.04, HBA 6, HBD 2, PSA 108.56, QED 0.3
Compound (SMILES): CC1(C)COc2c(COc3ccccc3CC(=O)O)cc(-c3ccc4c(c3)[C@H](N)CO4)cc21
InChIKey: NTNRVRBIIZBTBR-JOCHJYFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.52, ALogP 4.62, HBA 5, HBD 2, PSA 91.01, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: VJLLQKAIQIIVTI-PXDJYKHMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: IC50 = 7295 nM (pChEMBL 5.139999866485596)
Descriptors: MW 504.68, ALogP 3.9, HBA 6, HBD 3, PSA 124.14, QED 0.5
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccccc1Cl
InChIKey: UOOHEQRLUVBCOZ-XXEPIXAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a (unknown origin) by SPR assay
Measurement: Kd = 9980 nM (pChEMBL 5)
Descriptors: MW 530.18, ALogP 7.35, HBA 4, HBD 2, PSA 62.72, QED 0.24
Compound (SMILES): OC(Cc1ccc(F)cc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: WPPPMVKWKAYVOU-UHFFFAOYSA-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 cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 500.63, ALogP 5.15, HBA 4, HBD 1, PSA 26.71, QED 0.42
Compound (SMILES): Cc1cc(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n2ncc(C(C)C)c2n1
InChIKey: GRDAHPJRLCTJNA-BXKJMJEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 497.64, ALogP 2.89, HBA 8, HBD 1, PSA 95.31, QED 0.59
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: MGZJZDGNDZYXBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1250.94
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-QXAKKESOSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccoc1
InChIKey: AYHDBGOTFRVUIU-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.21, ALogP 3.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1
InChIKey: YMDDQZJGDFEYMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 1196.7 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.38, ALogP 1.81, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: SUYZMHUNOYPHIZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 370.46, ALogP 3.44, HBA 5, HBD 1, PSA 60.94, QED 0.6
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: HEPLAVLBGYNJNC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin)
Measurement: IC50 = 77.96 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.44, ALogP 3.09, HBA 9, HBD 2, PSA 115.93, QED 0.6
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCCCC4)cc3-c3ccncc3)ccc2c1
InChIKey: HEDDEYUBLWOYBE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.47, ALogP 5.35, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCNCC2)cc1
InChIKey: CZIIEEAWXYVYOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.4, ALogP 3.91, HBA 4, HBD 2, PSA 74.15, QED 0.87
Compound (SMILES): C[C@@H]1c2cccc3c2N(CCNC3)[C@@H]1C
InChIKey: FNXSPNNLGYRBKE-VHSXEESVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.3, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2ccccc12
InChIKey: SDZBCEFNKKQHFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.71, ALogP 5.11, HBA 6, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCC(=O)NO)nn4)cn1c23
InChIKey: BADKMOAGUQVARR-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 570.63, ALogP 1.43, HBA 11, HBD 3, PSA 146.85, QED 0.19
Compound (SMILES): O=C(CCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: WQOVLVOTSWKEEB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.98, ALogP 4.54, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: CRQNIBKIWTWDFL-UIOOFZCWSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.75, ALogP 5.32, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): CC(=O)c1ccc(N2C(=O)CC(S)C2=O)cc1
InChIKey: CLSKRTVTNIYCQV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in insect cells using R-H-K-K(Ac)-AFC as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.29, ALogP 1.45, HBA 4, HBD 1, PSA 54.45, QED 0.49
Compound (SMILES): CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1
InChIKey: SAZIAQSVBIWIDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.54, ALogP 3.62, HBA 6, HBD 1, PSA 75.52, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C
InChIKey: NGSRRJBACKDZHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5 autophosphorylation pretreated for 1 hr followed by EGF stimulation and measured after 17 mins by 32p kinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.62, ALogP 4.26, HBA 8, HBD 1, PSA 77.07, QED 0.56
Compound (SMILES): C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
InChIKey: FFPXPXOAFQCNBS-QMMMGPOBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Mus musculus
UniProt: O70628
Assay: Inhibition of mouse PDE9A expressed in baculovirus infected Sf9 insect cells using 3[H]-cGMP as substrate incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.74, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WLDUNOVASXQWNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 518.71, ALogP 3.38, HBA 6, HBD 2, PSA 85.15, QED 0.5
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2ccccc12
InChIKey: OHZWMZCMCPGBPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 512.01, ALogP 2.44, HBA 8, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1ccc2nc(-c3cccc(C(=O)NCCc4ccccc4)c3)[nH]c2c1
InChIKey: TXQWHOSPYODITD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.44, ALogP 4.51, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): Nc1cccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: JICMLNGZFOUFDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 555.7 nM (pChEMBL 6.25)
Descriptors: MW 338.43, ALogP 3.17, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: ZJGMOHOOSGHFMJ-RUZDIDTESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant full length CBP (unknown origin) incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.52, ALogP 3.87, HBA 6, HBD 2, PSA 95.63, QED 0.44
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1F
InChIKey: MBOQJJVCBNKCTN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 407.49, ALogP 4.29, HBA 5, HBD 1, PSA 46.62, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)=O)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: SPCPVLJMVQIWSR-VPUSJEBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 559.71, ALogP 5.37, HBA 6, HBD 2, PSA 117.28, QED 0.29
Compound (SMILES): O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)c1ccc[nH]1
InChIKey: DRSNKKWMQCIIRG-IDTAVKCVSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged recombinant human RSK2 expressed in baculovirus expression system after 1 hr by by Z'-LYTE assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.31, ALogP -1.08, HBA 9, HBD 4, PSA 155.35, QED 0.43
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DWDATRBHPMAHRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 510.65, ALogP 3.88, HBA 8, HBD 4, PSA 139.1, QED 0.27
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: UVEOCFIRZHIOLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.44, ALogP 3.62, HBA 5, HBD 1, PSA 79.6, QED 0.69
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(NC(N)=O)cc1-3
InChIKey: YBSSDSCEOFCFIV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-Methylspiperone from dopamine D3 receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 293.37, ALogP 2.93, HBA 2, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): COc1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: PUMFEJRBPAXUSK-QJMCPCMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): Cl.c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: QKSQWKMGUYWHIX-LINSOWKESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 190.25, ALogP 1.07, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
InChIKey: RUGBLRYISYKONW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.51, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1OC
InChIKey: PRYJXZFRKSDGII-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 292.36, ALogP 2.45, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1
InChIKey: GAQVCXTZOSXWPY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.68, ALogP 5.81, HBA 8, HBD 2, PSA 100.36, QED 0.26
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(C)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: DOEZXCZJNCFNGG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 643.67, ALogP 5.51, HBA 8, HBD 1, PSA 127.4, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccccc3C(=O)O)cc2)cc1
InChIKey: VHTDICNSZXRROK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 469.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 381.41, ALogP 2.93, HBA 4, HBD 2, PSA 114.53, QED 0.66
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12
InChIKey: JNULQPRWYHVXHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of N-terminal his-tagged human SIRT6 expressed in Escherichia coli M15 [pREP4] assessed as increase in deacetylation activity incubated for 2 hrs using Ac-RYQK(Myr)-AMC substrate by FDL assay relative to control
Measurement: EC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 454.53, ALogP 7.17, HBA 3, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): c1cc2c3c(c1)C1(CCC1)CN3CCNC2
InChIKey: FXNYNESBWXXXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 214.31, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CN1c2ccc(C(F)(F)F)cc2C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: CEQWEVQYPPXCIW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: CDSKRHGFXHZEQL-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in human plasma assessed as reduction in LPA (18:2) production incubated for 2 hrs LC-MS-/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 588.56, ALogP 3.94, HBA 5, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-AEJSXWLSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1
InChIKey: CQIVUHOGUBONRQ-YRNVUSSQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 320.35, ALogP 3.43, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
InChIKey: ICUUOERWYGBKHB-OUKQBFOZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.33, ALogP 5.73, HBA 3, HBD 2, PSA 78.61, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4ccsc34)c2O1)N1CCNCC1
InChIKey: SSIWAASKJNDWDE-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.9, ALogP 3.35, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccccc2)c1)C(=O)NCCc1ccccc1
InChIKey: SLLJIOAKGLRQOP-CCEZHUSRSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.44, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): CCCCNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=N2
InChIKey: QJJBLKYNQOSIHJ-LWGWVAHUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.51, ALogP 1.27, HBA 7, HBD 2, PSA 96.5, QED 0.73
Compound (SMILES): C/C=C\Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: SDZLXWXQFRHLMT-PLNGDYQASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.26, HBA 6, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OCC1CCNCC1
InChIKey: PEOXDNXZHVLPEP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 310.4, ALogP 3.9, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(F)cc5F)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KZQJKMAPRMFNGT-RJKGWOMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 606.71, ALogP 7.09, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): COc1cc2c3c(c1OC1CC1)-c1cc(N)ccc1CC3N(C)CC2
InChIKey: USOMZJJKRPELBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.44, ALogP 3.57, HBA 4, HBD 1, PSA 47.72, QED 0.87
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Cl)cccn12
InChIKey: INWVSVHMMAMJRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.99, ALogP 3.97, HBA 7, HBD 0, PSA 45.78, QED 0.42
Compound (SMILES): CN(C)c1ccc2c(c1)-c1cccc3c1C(C2)N(C)CC3
InChIKey: KKEZUZPTEQWDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 1588 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.4, ALogP 3.5, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)C(N)=O)c(OC)c2)ccc1OC(C)C(N)=O
InChIKey: FRVLZLOAXPRLEG-OEHUVLJNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 510.54, ALogP 2.95, HBA 8, HBD 3, PSA 160.4, QED 0.21
Compound (SMILES): C=CC(=O)N1CC=C(c2cccc3nc(NC(=O)C4CC4)nn23)CC1
InChIKey: UTDWZTRWAKZXLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 337.38, ALogP 1.88, HBA 5, HBD 1, PSA 79.6, QED 0.86
Compound (SMILES): OC(Cc1ccc(C(F)(F)F)cc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LAEICYGPBHBQPM-UHFFFAOYSA-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 cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 550.64, ALogP 6.03, HBA 4, HBD 1, PSA 26.71, QED 0.31
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CO[C@@H](CF)C[C@H]2CC1(F)F
InChIKey: YTDOAMKMBQFAAC-SCLGINMFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.41, ALogP 3.14, HBA 7, HBD 2, PSA 111.72, QED 0.61
Compound (SMILES): CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: MRLCNUQXWFAUNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.35, ALogP 1.58, HBA 5, HBD 4, PSA 127.17, QED 0.48