lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
InChIKey: AUOSKLDNVNGKRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.25, ALogP 4.77, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): Cc1ccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)s1
InChIKey: AJNHEZAHXKANEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.85, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2cn(C)nc2c1
InChIKey: IOOZUVLCPAYWFT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.34, ALogP 2.9, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): S=c1nc(-c2ccccc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)[nH]1
InChIKey: PMSIZINXEHMTIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.64, ALogP 7.9, HBA 5, HBD 1, PSA 55.73, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: WVZAHVMIRWYWJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.47, ALogP 4.91, HBA 7, HBD 3, PSA 117.71, QED 0.37
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)Nc4ccccc4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: BQRYUJJLGIWONJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 4005 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.97, ALogP 6.91, HBA 5, HBD 2, PSA 81.07, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2
InChIKey: UJAPWTVZDUAEPB-JUNIVEESSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1591.84
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccccc3F)cc2)nc2ccccc21
InChIKey: FIEMDEZNYAGQQO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.47, ALogP 5.62, HBA 3, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): CN(CCN(C)c1cnccn1)CC(NCc1ccccn1)c1ccc(F)cc1
InChIKey: APHMJYSANZQSPT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.5, ALogP 2.91, HBA 6, HBD 1, PSA 57.18, QED 0.57
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: HSZRZXUTUZZOTH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(CN2CCOCC2)cc1
InChIKey: JISIOTUNOILQBW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 517.63, ALogP 3.92, HBA 8, HBD 3, PSA 108.84, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DBVYICPYQAJQSA-NHCOXFDJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1660.83
Compound (SMILES): C[C@@H]1CN(c2ccc3nc(-c4c(N[C@@H](C)c5ncccn5)c5nn(C)cc5[nH]c4=O)[nH]c3c2)C[C@H](C)O1
InChIKey: GLWOTLDNVFBPKX-XHSDSOJGSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 wild-type using FL-peptide substrate measured after 50 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.3731 nM (pChEMBL 9.430000305175781)
Descriptors: MW 499.58, ALogP 3.38, HBA 9, HBD 3, PSA 129.64, QED 0.34
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: HCGXOSJAOHMICH-JQZQHUBMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2992.65
Compound (SMILES): Cc1cc(C)cc(Oc2cncc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)c2)c1
InChIKey: MORPYTZBNWFODD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.51, ALogP 3.59, HBA 6, HBD 2, PSA 105.94, QED 0.51
Compound (SMILES): CCC(c1ccc(OC)cc1)N(C)CCN
InChIKey: DKBHIZRQCLZEIU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 222.33, ALogP 2.04, HBA 3, HBD 1, PSA 38.49, QED 0.8
Compound (SMILES): Fc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: QJICPVISGOAFSU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: TZFMCSSETKBUSI-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 540.63, ALogP 4.11, HBA 10, HBD 4, PSA 171.84, QED 0.12
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZMPMYEHPDHZANN-DAWSQMPPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2757.36
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1Cl
InChIKey: IPJQQDLKFAIRMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 997 nM (pChEMBL 6)
Descriptors: MW 397.91, ALogP 3.97, HBA 3, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WBSSOBSWFBPLRN-YQHIUKHBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 2877.51
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: TUGIFKSZKAFYCJ-ZOWNYOTGSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 383.35, ALogP 3.54, HBA 4, HBD 1, PSA 68.45, QED 0.82
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc12
InChIKey: NGRIAMWINVNNCA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 35 mins
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 789.9, ALogP 8.48, HBA 10, HBD 0, PSA 116.28, QED 0.08
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2OC(F)(F)F)o1
InChIKey: WXJNWVJWDMRNAO-PDGQHHTCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.38, ALogP 5.35, HBA 5, HBD 1, PSA 92.34, QED 0.52
Compound (SMILES): Cc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIKey: UYMNTEOUTDMYKD-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.53, ALogP 5.07, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): CN(C)CC(C)(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: ULEWURLSYSOHEP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.54, ALogP 3.75, HBA 8, HBD 1, PSA 94.98, QED 0.48
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCS(=O)(=O)CC4)cc23)c1
InChIKey: FIUZHAOPOIOFJQ-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.56, ALogP 4.71, HBA 5, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): C=CC(=O)N(CC(=O)NC1CCCCC1)c1nc(-c2ccccc2)cs1
InChIKey: WBPYFWVPZZCXQW-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.49, ALogP 3.78, HBA 4, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): CC1(NC(=O)NCc2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: ZGYKJQHRZDWFGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 604.52, ALogP 6.79, HBA 6, HBD 2, PSA 87.97, QED 0.22
Compound (SMILES): CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OCC(=O)O)cccc5OC431)C2=O
InChIKey: GIBGUJDXCZLDBA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 3.51, HBA 6, HBD 1, PSA 99.13, QED 0.7
Compound (SMILES): Cc1c(Cl)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: HAJMGMXAZZMTQV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.25, ALogP 4.32, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): CCN(CC)CCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: WPEGHVAHUPGESV-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.56, ALogP -0.34, HBA 12, HBD 3, PSA 171.71, QED 0.38
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYDZYOXSRLAULW-MDCYEDDYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 810.04, ALogP 0.75, HBA 9, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): CC1=C2C(=O)OCC[C@H]2[C@H](O)C1
InChIKey: SZDUUCCXZRJZRL-NKWVEPMBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 168.19, ALogP 0.63, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1.Cl.Cl
InChIKey: UKAODKQJGLYWTJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA uptake after 8 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): CC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(CCCN)c(F)cc23)CC1
InChIKey: AEHMIDCCBATRIE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 427.61, ALogP 4.99, HBA 5, HBD 2, PSA 67.07, QED 0.65
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)NCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: FDWCIBQKIKXYNC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.33
Compound (SMILES): CCC(=O)N1CC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: QMSWQUOSJSTBDR-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 600.17, ALogP 5.41, HBA 8, HBD 1, PSA 86.6, QED 0.32
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2F)cc1Cl
InChIKey: PJWDCRXXCSYMLG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 400.86, ALogP 3.27, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UDFKASJOSSYSOL-ASNOGBRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 1823.09
Compound (SMILES): N#CCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)C1
InChIKey: MLTZBRYVCVDXSL-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 428.84, ALogP 1.28, HBA 8, HBD 3, PSA 152.56, QED 0.57
Compound (SMILES): Cc1sc(-c2ccccc2Cl)cc1C(=O)N[C@@H](CN)c1ccccc1
InChIKey: GEDDMFGBKRREEU-SFHVURJKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.91, ALogP 4.81, HBA 3, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)Nc3ncco3)c2)nc(C(F)(F)F)c1
InChIKey: BPKPVOOWSPCBHD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 378.31, ALogP 3.59, HBA 6, HBD 2, PSA 103.27, QED 0.7
Compound (SMILES): C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)N[C@H]1CCN(CC2=CCCCC2)C1
InChIKey: OYZBJRPMFFOVPU-STTRJGPESA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.49, ALogP 4.6, HBA 4, HBD 2, PSA 72.88, QED 0.5
Compound (SMILES): CNC(=O)c1oc2c(c1C)C1N=C(C)SC1CC2
InChIKey: XCTWZYABBYAEQT-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 264.35, ALogP 2.47, HBA 4, HBD 1, PSA 54.6, QED 0.85
Compound (SMILES): CC(C)c1ccc(-c2cc(CN3CC[Si](C)(C)CC3)nn2C2CCCCC2)cc1
InChIKey: NRNAVAWDIFEDCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.69
Compound (SMILES): Cc1c(C(=O)CC#N)oc2ccc(Cl)cc12
InChIKey: RBCLAYAKDGOUBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 233.65, ALogP 3.49, HBA 3, HBD 0, PSA 54, QED 0.75
Compound (SMILES): Cc1cc(CCC(=O)O)cc(NC(=O)C(c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)c1
InChIKey: OFZUXWQMYBEMSP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477, ALogP 6.64, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCC(O)CC2)ccc1OCc1ccccc1
InChIKey: AWBFKQBDZYCFSP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.47, ALogP 3.27, HBA 6, HBD 2, PSA 87.58, QED 0.66
Compound (SMILES): C[C@H]1COC(c2ccc(N)nc2)CN1CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QFHMBWDXZWRJJD-BJQOMGFOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 410.52, ALogP 3.17, HBA 6, HBD 2, PSA 89.71, QED 0.68
Compound (SMILES): NC[C@@H]1CC[C@@H](c2cccnc2)O1
InChIKey: BZSFZSCNTDEVRV-UWVGGRQHSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 178.24, ALogP 1.26, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): CC(=O)N1CC(Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)C1
InChIKey: KYWXLJIHROXEDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.43, ALogP 3.5, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CC[C@H](C)C[C@H](C)C[C@@H]1CO[C@@H](/C(C)=C\C(=C\C=C\CC(=O)O)C(=O)O)[C@H](C)C1
InChIKey: DGSITCBUNUVDBA-QCCVYROPSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using 6,8-difluoromethylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.56, ALogP 5.48, HBA 3, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCO)cc2)s1
InChIKey: VXQCXMPVYJQZHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 0.81, HBA 7, HBD 2, PSA 114.53, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FDTCRGTZQSARFR-UIZXRRGFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2621.1
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c1
InChIKey: WQCKJINGGRWJPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.38, ALogP 5.59, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1
InChIKey: HRFQKGWAZLUEQN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.57, ALogP 3.07, HBA 7, HBD 4, PSA 132.11, QED 0.31
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCc4ccncc43)c2)ncn1
InChIKey: QMCNYOGWBJAAIS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.38, ALogP 2.33, HBA 6, HBD 1, PSA 94.23, QED 0.78
Compound (SMILES): CCOC(=O)NCCCC(=O)Nc1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIKey: YSTLVZZQPJGFMY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.56
Compound (SMILES): CC(CNC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIVHYBAXQLHYTH-KESSSICBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.98, ALogP 3.73, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: OBUABHFYIZFRPV-YKRCKCJCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2644.11
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cn1)NO
InChIKey: ZJQBOUFZLSVUBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.91, ALogP 4.27, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): Clc1ccc(Nc2cn[nH]n2)cc1
InChIKey: IUTZKZLVPUPHDA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as reduction in L-kynurenine formation incubated for 48 hrs using L-tryptophan as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 194.62, ALogP 2.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=C(O)CCc1nc2ccccc2n1CCC(=O)Nc1ccccc1
InChIKey: RVXAIKIBEWGRNH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 337.38, ALogP 3.08, HBA 4, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): Cc1noc(C)c1Cn1cc(NC(=O)Nc2ccccc2)cn1
InChIKey: LNFJDWTVTITQBA-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.35, ALogP 3.18, HBA 5, HBD 2, PSA 84.98, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O
InChIKey: BNBWNJAILLASJW-PMERELPUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): COc1ccc(I)cc1S(=O)(=O)Nc1cc(Cl)ccc1O
InChIKey: LPFIQDGAKMDLDS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.66, ALogP 3.46, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3cnn(C4CCOC4)c3)c2)ccc1C(N)=O
InChIKey: KOGDOKSJNXRDBX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.46, ALogP 3.46, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BCSLLNAZNSYSSH-KNFJHMHFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 2870.41
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c1NC(=O)CO3)c1cc(Br)ccc1O2
InChIKey: OMAVRKXUMJPRNK-SFHVURJKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 544.4, ALogP 4.02, HBA 6, HBD 2, PSA 106.2, QED 0.6
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)C[C@H]3CCN(C#N)C3)on2)c1
InChIKey: BLELHFQTUWYZOC-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 321.34, ALogP 2.34, HBA 6, HBD 1, PSA 105.95, QED 0.87
Compound (SMILES): CCCCN(C)C(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: DUDLUGRLTVPTNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 325.46, ALogP 3.62, HBA 2, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: QPTWLJCUDLZZCR-IZUDDOKWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2443.84
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: RNUUQLALKWVVSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 331.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 696.73, ALogP 6.86, HBA 8, HBD 2, PSA 108.92, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: PGLQGHGQPGZZBM-DDEXBSELSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1758.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DPQSATBZICHWSO-WFYQZXEFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 3648.13
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)NC2CNCCC2c2ccc(Cl)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: IELAMBSPCQLCGY-LREBCSMRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 453.76, ALogP 4.52, HBA 5, HBD 2, PSA 72.09, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIKey: UWHSMHXDTKNGQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 428.62, ALogP 6.21, HBA 5, HBD 1, PSA 56.51, QED 0.43
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: CLVHPVZYMJKXSI-GLTJGWHTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1660.92
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)nc1n2CCCN1CCCc1ccccc1
InChIKey: NXCMFHKLGHFREQ-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.6, ALogP 2.39, HBA 8, HBD 1, PSA 85.21, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1O
InChIKey: LSOYIZUYLCYRNG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 434.31, ALogP 4.63, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccn4c3)nc3ccccn23)cc1
InChIKey: FUQNWLVWUXWCGM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 26040 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.4, ALogP 4.4, HBA 6, HBD 1, PSA 55.86, QED 0.52
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: RNSWBPGWVLHLPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP28 Activity: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 μM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μl of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.57, ALogP 2.37, HBA 8, HBD 3, PSA 119.96, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CLZRGXQPCQFFTL-NHPFZIKMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.69, ALogP 0.9, HBA 8, HBD 3, PSA 138.6, QED 0.22