lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCCc3ccc(F)cc3)ncn2)c1
InChIKey: YXZKXNWVVJXIEA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.84, ALogP 4.24, HBA 5, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)nc1C(F)(F)F
InChIKey: QUJWSXIGZUDUAB-QQFIATSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.41, ALogP 2.11, HBA 8, HBD 1, PSA 93.29, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O
InChIKey: MXJQZOZFDCAXRY-OOUWWXBHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1228.43
Compound (SMILES): Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn2n1
InChIKey: HJVQHFYHONMFDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): CN(C)CCOc1ccc(Nc2cc3ncn(-c4c(Cl)cccc4Cl)c(=O)c3cn2)cc1
InChIKey: XJEDAHYJIKVBEB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.36, ALogP 4.77, HBA 7, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): CC1CN(C)C(=O)CN1c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: PTGSNZODFVWKQQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.36, ALogP 0.42, HBA 7, HBD 1, PSA 95.83, QED 0.73
Compound (SMILES): CN(C(=O)Cc1csc(NS(=O)(=O)C2CC2)n1)c1cccc(Cl)c1
InChIKey: LFNSKHGUIKWVJF-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.9, ALogP 2.91, HBA 5, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2cnc(Cl)cn2)[C@@H](O)[C@H]1O
InChIKey: NUFHSMQFUWVWAB-ACSHICKMSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full-length human DNMT2 expressed in bacteria using tRNA-Asp as substrate and 3H-SAM as cosubstrate by tritium incorporation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 543.95, ALogP -2.04, HBA 14, HBD 5, PSA 245.79, QED 0.2
Compound (SMILES): N#CC(c1ccc(F)cc1)c1cccc(C(F)(F)F)n1
InChIKey: DXQNDKQUHKVTTC-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: Inhibition of Pseudomonas aeruginosa ATCC 15692 pvdQ measured after 5 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.22, ALogP 3.89, HBA 2, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): Cc1ccc2nc(-c3ncc(NCc4cccnc4N(C)S(C)(=O)=O)cn3)[nH]c2c1
InChIKey: GQWLGJJHBGWKLE-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using RS peptide as substrate incubated for 120 mins in the presence 33P-ATP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 423.5, ALogP 2.73, HBA 7, HBD 2, PSA 116.76, QED 0.49
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: MIZRLRNPMYCZAU-YBKKEEBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.44, ALogP 3.41, HBA 4, HBD 0, PSA 60.44, QED 0.69
Compound (SMILES): CCCOCCSc1nc(-c2ccccc2Cl)nn1CCOCCC
InChIKey: ACOOGNWCLUIBMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fused EGFR (unknown origin) in presence of ATP by microplate reader analysis
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.95, ALogP 4.54, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1csc(Nc2ccccc2)n1
InChIKey: CYVGSDYVNUNREA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.02, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(c1ccc3ccn(CCCCN4CCC5(CC4)OCc4ccccc45)c3c1)C2=O
InChIKey: YNRCGCRRNOTJIA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 548.69, ALogP 5.81, HBA 6, HBD 0, PSA 58.02, QED 0.22
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(c6ccccc6)c6ccccc6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: XXJVFFYCNKJWQP-YIKDIYPBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 683.89, ALogP 10.21, HBA 5, HBD 0, PSA 72.91, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C1=O)C(=O)O
InChIKey: YCAYKFUAMUWLIJ-SFGQYLDMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1032.17
Compound (SMILES): CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: LCZDEXFSZLWZDC-KRWDZBQOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.61, ALogP 5.71, HBA 7, HBD 1, PSA 87.5, QED 0.42
Compound (SMILES): O=C1OC(c2ccccc2)CN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: XBFKWPJSFZZRIG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.41, ALogP 4.29, HBA 4, HBD 1, PSA 75.29, QED 0.57
Compound (SMILES): Cc1cc(C)n(CCCC[C@H]2CO[C@H](c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: RXERRFMVNHOERJ-RSIILCRJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human THP-1
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.59, ALogP 6.09, HBA 5, HBD 1, PSA 64.96, QED 0.33
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NCc4cc(=O)c(O)co4)sc3C2)c(Cl)c1Cl
InChIKey: MKUONPTVXORDMA-VIFPVBQESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.35, ALogP 3.64, HBA 7, HBD 4, PSA 120.25, QED 0.45
Compound (SMILES): CC(C)n1c2c(=O)c(-c3ccccc3)cc(=O)c2c2c(=O)c3ccccc3c21
InChIKey: UZVZYKXLYYJYSO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of CDC25A (unknown origin)
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.4, ALogP 4.15, HBA 4, HBD 0, PSA 56.14, QED 0.47
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3cccc(OC)c3)cc2n1Cc1ccccc1
InChIKey: MUYPLDXUZASYRE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.54, ALogP 5.03, HBA 6, HBD 2, PSA 77.99, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2c[nH]nc2C(=O)NCCCOC(C)C)cn1
InChIKey: CNBASQITCUFBBM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using peptide substrate after 45 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.4, ALogP 1.91, HBA 5, HBD 3, PSA 109, QED 0.63
Compound (SMILES): O=C(N[C@@H](CO)c1ccccc1)c1csc(-c2cccnc2)c1
InChIKey: PPAUMBBKNQXUME-INIZCTEOSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 324.41, ALogP 3.27, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CC4)c3)c2n1
InChIKey: HBAQYPYDRFILMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 364.41, ALogP 1.36, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2cccnc12
InChIKey: MYVWBLZGPYUKOX-AWEZNQCLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.35, ALogP 1.14, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): Cc1ccncc1NC(=O)c1ccnn2c(NCC3CC3)cnc12
InChIKey: PAIFVBSOFXHAPE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.37, ALogP 2.51, HBA 6, HBD 2, PSA 84.21, QED 0.75
Compound (SMILES): O=c1oc2cc(O)ccc2c(O)c1-c1ccc(O)cc1
InChIKey: KJOZVTXHSREPPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCC1
InChIKey: OZGSHLGRLFKZCK-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells using 1-AG as substrate incubated for 90 mins by sensitive fluorescence glycerol assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 340.45, ALogP 2.53, HBA 7, HBD 0, PSA 67.79, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1OCCCC(=O)N1CCC(Cc2cccc(C(=O)NCCS(=O)(=O)O)c2)c2ccccc21
InChIKey: IGDPEBQCSIXRIY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in CHO-K1 cells assessed as increase in cAMP production
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 585.12, ALogP 5.19, HBA 5, HBD 2, PSA 113.01, QED 0.24
Compound (SMILES): O=C(O)[C@H](CO)N(C/C=C/c1cccc2ccccc12)C/C=C/c1cccc2ccccc12
InChIKey: HOWQMEGRKIZNHA-SVXOKJCOSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibition of nSMase in human U-937 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.54, ALogP 5.47, HBA 3, HBD 2, PSA 60.77, QED 0.36
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCc2scnc2C)cc1OC
InChIKey: JZCKKOIBKLTZBS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.64, ALogP 4.27, HBA 9, HBD 2, PSA 112.25, QED 0.29
Compound (SMILES): CCCCCCNNC(=O)c1ccc(Br)cc1
InChIKey: YQIPSZXUSOVGKH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 20040 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.21, ALogP 3.26, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(C4CCOC4)nc3C(N)=O)co2)ccn1.Cl
InChIKey: FCVCBWSQHATFNF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.38, ALogP 1.55, HBA 8, HBD 2, PSA 138.16, QED 0.68
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNCc3cc4ccccc4s3)ccnc2c1
InChIKey: UUEHNGCQRUTNQS-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as reduction in pyocyanin production
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.07, ALogP 7.65, HBA 4, HBD 2, PSA 36.95, QED 0.22
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3ccc(-c4ccc[nH]4)nn3)C3CCN2CC3)c1
InChIKey: ZKWHETNMJXBGTO-CTNGQTDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.45, ALogP 2.95, HBA 5, HBD 1, PSA 66.93, QED 0.76
Compound (SMILES): Cc1c(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)ccc2c1S(=O)(=O)CC2
InChIKey: WSDIGNOKWSCUAS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.42, ALogP 4.28, HBA 8, HBD 1, PSA 101.91, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](c4ccccc4)C[C@H]3[C@@H]1CCC2=O
InChIKey: VIZHECRTWMNURB-MJXJJMPNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.47, ALogP 5.41, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCc1c(-c2ccc3[nH]c(C)nc3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: RNRPEGYOWQHSIR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 344.42, ALogP 4.45, HBA 4, HBD 3, PSA 87.82, QED 0.51
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2NC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C)cc5)[C@H](C(=O)N[C@@H]5C[C@H]5c5ccc(C)cc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccc(C)cc2)cc1
InChIKey: NYFWTRQQXBAAJL-MPNKUKEUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 965.21, ALogP 6.99, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ncccn1
InChIKey: GQFVXGULVTUNMM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.95, ALogP 3.84, HBA 6, HBD 1, PSA 101.49, QED 0.6
Compound (SMILES): Cc1ccncc1-c1cccc2c(-c3ccccc3)cnn12
InChIKey: OEASNOILUJUFML-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FONCZICQWCUXEB-VWLOTQADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.53, ALogP 8.79, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): O=C(c1ccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)cc1)N1CCC(O)CC1
InChIKey: CZIULFSCXHUGGN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.49, ALogP 4.17, HBA 5, HBD 3, PSA 94.14, QED 0.41
Compound (SMILES): O=C(CCCSc1nc(=O)c2ccccc2[nH]1)Nc1nc2ccccc2[nH]1
InChIKey: OFNBPHIWANZLRB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) assessed as dissociation constant
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.45, ALogP 3.31, HBA 5, HBD 3, PSA 103.53, QED 0.27
Compound (SMILES): COc1cc2c(cc1Cl)C(C)(C)CC(C)(c1cc(Cl)c(O)cc1O)O2
InChIKey: IZLRJHGFPPFVIF-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human FTO (31 to 505 residues) demethylase activity using 15-mer ssRNA with CUUGUCA(m6A)CAGCAGA sequence as substrate incubated for 0.5 hrs by LC-MS/MS analysis
Measurement: IC50 = 39240 nM (pChEMBL 4.409999847412109)
Descriptors: MW 383.27, ALogP 5.39, HBA 4, HBD 2, PSA 58.92, QED 0.73
Compound (SMILES): CCCCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: ANKCAVFAEXIRFY-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.5, ALogP 3.85, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): O=C1NCCCNS(=O)(=O)c2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: NNUKRRWGHBOGCZ-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.47, ALogP 1.59, HBA 7, HBD 4, PSA 138.1, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)CCNC(=O)c4cc(=O)c(O)c[nH]4)sc3C2)c(Cl)c1Cl
InChIKey: ZJOVVADZPGXOGF-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.43, ALogP 2.53, HBA 7, HBD 6, PSA 169.07, QED 0.26
Compound (SMILES): CC1(C)CN(C(N)=O)c2cccc(Cl)c2N1Cc1ccccc1
InChIKey: LFFJNNHFVVGWIU-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.83, ALogP 4.02, HBA 2, HBD 1, PSA 49.57, QED 0.9
Compound (SMILES): CCN1CCN(Cc2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1
InChIKey: JXYHYYBXKLTNGG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-Abl (unknown origin) incubated for 1 hr by ADP-glo assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 452.59, ALogP 2.96, HBA 9, HBD 3, PSA 112.3, QED 0.47
Compound (SMILES): CCCCNc1cc(C(=O)n2nc(C)cc2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: UQYFNCUSKQCVNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 504.61, ALogP 5.2, HBA 7, HBD 2, PSA 116.31, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1
InChIKey: GCESRYMIZNLSQH-JTLWTYSLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.58, ALogP 1.6, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): COc1ccc2c(=O)cc(-n3cncn3)oc2c1
InChIKey: RVJQINYKOQTYIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 243.22, ALogP 1.38, HBA 6, HBD 0, PSA 70.15, QED 0.68
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(F)c(F)c3F)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: FRCJSICXYDKNPP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 448.45, ALogP 5.36, HBA 5, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-n3ccccc3=O)cc2)c1OC
InChIKey: ISZUIXXWPIZSBZ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 553.58, ALogP 3.34, HBA 9, HBD 4, PSA 156.34, QED 0.25
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2C)cc1Cl
InChIKey: RNJQSVZFLIHBSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.27, ALogP 5.18, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): Cc1c(C)n(Cc2ccc(C(C)(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIKey: DVWSHWWLAFDNHD-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone Pan-PPAR Green from human recombinant GST-tagged PPARgamma LBD (201 to 475 residues) expressed in insect cells incubated for 2 hrs in dark by LantahScreen TR-FRET assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 508.66, ALogP 7.04, HBA 3, HBD 2, PSA 71.33, QED 0.27
Compound (SMILES): Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: GZAJOEGTZDUSKS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 347.33, ALogP 3.25, HBA 6, HBD 3, PSA 102.01, QED 0.43
Compound (SMILES): CC1(C)CN(C(N)=O)c2c(F)cccc2N1Cc1ccccc1
InChIKey: MSKOUKRULMBARB-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.38, ALogP 3.51, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: IWQPHGASLCKSKK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 469.61, ALogP 4.44, HBA 6, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)COCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: AIHGVELLLJOFHL-AHHHCUNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1030.23
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCOCC1)Cc1cccc(OCC(=O)OC)c1
InChIKey: GAHFXUIVBLPINY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 786.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 602.78, ALogP 4.68, HBA 10, HBD 1, PSA 107.97, QED 0.18
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: CDRHMFVWJYVLGL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 546.72, ALogP 3.29, HBA 7, HBD 2, PSA 102.18, QED 0.2
Compound (SMILES): CC(=O)c1sc(-c2cccc(F)c2)nc1O
InChIKey: FFBJDLDCZCTNCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 237.25, ALogP 2.86, HBA 4, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): Cc1cccc(COCc2c(C=O)c(O)c(O)c(C)c2-c2ccccc2)c1
InChIKey: FNFVRYQEUYCDFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.43, ALogP 4.91, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): [Se]=P(c1ccccn1)(c1ccccn1)c1ccccn1
InChIKey: GJECUVCYQUIMCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant
Measurement: Ki = 56.34 nM (pChEMBL 7.25)
Descriptors: MW 344.22
Compound (SMILES): CCCC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: PEGWMMBJGBADMK-KPLAGFKJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2697.74 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.51, ALogP 4.41, HBA 4, HBD 0, PSA 60.44, QED 0.69
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: JTLSJIQQAZDAOU-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.38, ALogP 4.27, HBA 3, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NOCc4ccccc4)cc3)c2cc1C(N)=O
InChIKey: LHXJTAFSGCRALW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 538.56, ALogP 4.47, HBA 9, HBD 3, PSA 142.62, QED 0.22
Compound (SMILES): CC(N)C(=O)NC1CSCc2cc3cc(c2)CSC(C(=O)NC(C)C(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(C(C)O)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(=N)N)NC1=O
InChIKey: SJBURJCQSMMNIC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14272
Assay: Inhibition of rat recombinant plasma kallikrein using Z-FR-AMC as substrate assessed as inhibition constant by fluorescence plate reader analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1879.19
Compound (SMILES): Nn1c(S)nnc1N/N=C\c1ccccc1O
InChIKey: COCGXEMYVAGPBN-WZUFQYTHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 20 mins by microplate reader analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 250.29, ALogP 0.43, HBA 8, HBD 4, PSA 101.35, QED 0.27
Compound (SMILES): O=C(c1cc(F)ccc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: HIBLSODKWWZWBB-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 390.46, ALogP 4.1, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H](CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O)[C@@H](O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)O
InChIKey: BLSOKIUKJKZSLZ-TZAJGVHHSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 798.85, ALogP -4.35, HBA 14, HBD 14, PSA 358.65, QED 0.06
Compound (SMILES): O=c1cc(CCc2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: YXXPWDNDPDOQGZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.29, ALogP 2.7, HBA 5, HBD 3, PSA 90.9, QED 0.65
Compound (SMILES): CC(Sc1nnc(-c2cccc(Cl)c2)[nH]1)C(=O)O
InChIKey: SZELLXRZXAPLIZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of Thymidine phosphorylase (unknown origin) incubated for 14 days by CAM assay
Measurement: IC50 = 43860 nM (pChEMBL 4.360000133514404)
Descriptors: MW 283.74, ALogP 2.69, HBA 4, HBD 2, PSA 78.87, QED 0.84
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN(C)C)cc1
InChIKey: FXQAXZWSLMXANH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.59, ALogP 3.6, HBA 7, HBD 2, PSA 93.37, QED 0.37
Compound (SMILES): O=c1c(OCCO)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: YJDSHSSMZYNEPP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.29, ALogP 1.65, HBA 8, HBD 5, PSA 140.59, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(Cc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: WOBHTTGEXKWXCG-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.52, ALogP 6.46, HBA 2, HBD 1, PSA 42.23, QED 0.36
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CC(F)(F)C2)c1
InChIKey: JWHJRYPMAPELPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.41, ALogP 4.38, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCC(N)CC1
InChIKey: VLRLWSUMWAJLDF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.53, ALogP 2.74, HBA 9, HBD 3, PSA 127.98, QED 0.41
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1cccc(CCc2ccccc2)c1
InChIKey: SKMKKZBAQDCMGV-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.54, ALogP 5.16, HBA 2, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: NAUMQOWVCNOPGB-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 547.41, ALogP 5.54, HBA 7, HBD 1, PSA 85.81, QED 0.31
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5c(F)cccc5OC[C@@H]4C3)c(C#N)nnc12
InChIKey: WXVYORSFYSHIOF-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.4, ALogP 2.88, HBA 7, HBD 0, PSA 74.51, QED 0.64
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c4c3OCO4)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
InChIKey: WXJSHBZZQMZOFB-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 653.07, ALogP 2.31, HBA 12, HBD 3, PSA 170.07, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2c1COC2
InChIKey: NXWBHECFJJKVHJ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate assessed as inhibition of biotin-labelled UTP incorporation incubated for 1 hr by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.44, ALogP 5.21, HBA 7, HBD 1, PSA 103.85, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nnc1OCCCc1ccccc1
InChIKey: NMFTUYVBADJDMG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 301.39, ALogP 2.68, HBA 6, HBD 2, PSA 85.95, QED 0.69
Compound (SMILES): NCCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: ZDFAGRMEOOJZOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.97, ALogP 5.82, HBA 4, HBD 2, PSA 67.59, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(N)=O
InChIKey: IOIVYVYLDQJIMW-ONFFMKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.51, ALogP -1.67, HBA 8, HBD 5, PSA 203.27, QED 0.18
Compound (SMILES): O=C(NC1CCS(=O)(=O)c2ccccc21)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: BZJMLHGDSZDRAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.44, ALogP 5.16, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): CSc1c(C#N)c(=O)c2ccc(F)cc2n1-c1c(Cl)cccc1Cl
InChIKey: AWQZXHDLUBADMM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.24, ALogP 5.03, HBA 4, HBD 0, PSA 45.79, QED 0.59
Compound (SMILES): CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: FEACLLHVUMUKOS-ACHIHNKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 540.79, ALogP 6.72, HBA 4, HBD 2, PSA 46.94, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)cc1
InChIKey: JGQOMJGZCRMYPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.47, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-SVBPBHIXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(C)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: CGWRGCGZPRWFTG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 13030 nM (pChEMBL 4.880000114440918)
Descriptors: MW 560.66, ALogP 5.02, HBA 6, HBD 3, PSA 115.88, QED 0.24
Compound (SMILES): CC(C)n1nc(N2CC(C(C)(C)O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: NSIQQHYATFPGEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del (746 to 750) mutant autophosphorylation in human PC-9 cells harboring harboring EGFR del (746 to 750) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 537.65, ALogP 2.96, HBA 12, HBD 2, PSA 143.95, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: RNLOEYVMCLFNOF-DKWPCZOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 9848 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1093.36
Compound (SMILES): O=c1c(Cl)c(COc2cccc(Cl)c2C2CC2)[nH]c2nc(-c3ccccc3)nn12
InChIKey: HGXDDSUVIVWHNN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to human FABP4 expressed in Escherichia coli assessed as degree of fluorescent shift by temperature-dependent fluorescence thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.29, ALogP 4.85, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2C
InChIKey: WXLMADXQJQWUIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 224.27, ALogP 2.34, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NBYYOOSZONDKJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIKey: GKBULVNTEXLKJY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of radioactive lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.48, ALogP 3.54, HBA 6, HBD 2, PSA 118.48, QED 0.44
Compound (SMILES): CC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: ZEXDNISTZUFZER-AWEZNQCLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: BLYZMEHXTVMJQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.28, ALogP 5.18, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: YBUIVHTUHPZOGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.84, ALogP 4.23, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): COc1ccc(CN(C)CCCCCCCCCCCCn2cc(C=O)c3cc(OC)ccc32)cc1
InChIKey: PVQHHKRPWIYTFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.7, ALogP 7.5, HBA 5, HBD 0, PSA 43.7, QED 0.14