lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)c1
InChIKey: LLJYSBZODNNKOE-HRWHDRTOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.4, ALogP 3.11, HBA 5, HBD 1, PSA 87.37, QED 0.91
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4cccc(F)c4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: LSPLLQCDVBRMQC-CDOHHPMZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.5, ALogP 4.92, HBA 5, HBD 2, PSA 92.26, QED 0.45
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-KWRBWPEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-O-tolylguanidine from sigma 2 receptor in rat liver membrane by competitive radioligand receptor binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(OCC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NQWLATYSYQROLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 383.49, ALogP 2.01, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: OHPZSCSFNDIFCZ-NCPANSIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): COCCS(=O)(=O)N[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: NOORGTAEHQTNBQ-HZPDHXFCSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.45, ALogP 3.03, HBA 9, HBD 2, PSA 123.92, QED 0.35
Compound (SMILES): CC1(NC(=O)c2ccc(N)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: WQUWWBCURPMEQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to rat frontal cortex 5-HT2A assessed as dissociation constant
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 385.48, ALogP 3.46, HBA 4, HBD 2, PSA 67.59, QED 0.57
Compound (SMILES): Fc1cccc(CO[C@H]2CCCN(Cc3ncn4ccccc34)C2)c1
InChIKey: SQSAONUTGOPTOF-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@H]1O
InChIKey: ARCLLWUQDJXHSC-WSKLTFMVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A using FAM-cAMP as substrate incubated for 60 mins by fluorescence polarization method
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 450.49, ALogP 2.41, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: IJRXMMBTHMVWAY-ALZPNJOUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)N[C@@H](C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: KDPQFXRDUUVUMM-FQSKIORSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1/2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 563.62, ALogP 4.75, HBA 6, HBD 4, PSA 159.24, QED 0.22
Compound (SMILES): Cc1ccc(OCC2CCCCC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: QOCJRVAYEVZUCA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.56, ALogP 6.8, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CC(CO)OC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: YLLRSKUVSVDEEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 357.41, ALogP 1.07, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N(CC1CC1)C2
InChIKey: HYZJEDZJBWGLFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 416.49, ALogP 2.54, HBA 6, HBD 2, PSA 105.62, QED 0.66
Compound (SMILES): CCN1C(=O)/C(=N\NC(=O)CNc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: IDUYSMYOIJRUIZ-XLNRJJMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.45, ALogP 0.63, HBA 6, HBD 3, PSA 133.96, QED 0.61
Compound (SMILES): N#Cc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1C#N
InChIKey: JOJZYTCIWCPKKF-WCWDXBQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.34, ALogP 5.22, HBA 5, HBD 1, PSA 92.53, QED 0.67
Compound (SMILES): CN1CCN(CCN2C(=O)N(C)C3=C(C(=O)c4ccccc43)C2c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZTYXAMXMWNGLQI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.52, ALogP 3.97, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: QWEABBVOTTUIFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Western blot densitometry analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 491.35, ALogP 4.81, HBA 5, HBD 2, PSA 87.32, QED 0.38
Compound (SMILES): c1ccc2c(CCc3nncn3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: JOMCSQYBKQMEQJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 827.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 320.4, ALogP 2.9, HBA 4, HBD 2, PSA 75.18, QED 0.55
Compound (SMILES): Clc1cccc(Cn2ccc3c(N4CCC5(COC5)C4)nc4ccccc4c32)c1
InChIKey: PPBOWPNFQJIJOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.91, ALogP 5.12, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(c5cccs5)CC4)cc3)n2)cc1
InChIKey: YDUZCQDRFRMVDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.62, ALogP 5.59, HBA 7, HBD 2, PSA 93.94, QED 0.33
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-IRXDYDNUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): O=C(Nc1cccc(F)c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: APKHXXKPOGVWEB-CIEYIMOZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 351.38, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)ccc1N1CCN(CC)CC1
InChIKey: MBGRVTQYUJDPEX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 636.58, ALogP 6.34, HBA 8, HBD 1, PSA 88.93, QED 0.21
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: QCWUMKHBORIBNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.49, ALogP 3.81, HBA 5, HBD 2, PSA 111.38, QED 0.5
Compound (SMILES): CCN(C)CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: DPBHELMHVHQEEY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC incubated for 3 hrs by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.71, ALogP 3.51, HBA 8, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NC1C3CC4CC(C3)CC1C4)n2CCCCCCC(=O)NO
InChIKey: WQPCCRDYCZYIBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.61, ALogP 4.66, HBA 5, HBD 3, PSA 92.59, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: RAFISFVOOKCYLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.43, ALogP 4.75, HBA 7, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: TZTRUHFXPVXWRD-QTQZEZTPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant human APPBP1/UBA3 expressed in Escherichia coli assessed as Ub/Ubl thioester transfer
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 506.52, ALogP -0.64, HBA 10, HBD 5, PSA 187.84, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VESYDOZDDMFQMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human HEK-293T cells using fluorescent peptide RHKKAc as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 443.59, ALogP 4.54, HBA 4, HBD 2, PSA 55.81, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: DHCBMKFDZJFQOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 307.76, ALogP 2.53, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): O=C1CSc2cc(OCC3CCCCC3)ccc2N1
InChIKey: RMFOWRGUQUSXAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 277.39, ALogP 3.69, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: VMHLNIJHJPIPKG-UXBLZVDNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.3, ALogP 1.82, HBA 5, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccccn3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: HDOBFJAGHGMUMY-LJEIBCANSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccnc(C)c3)c2)c(C)n1
InChIKey: CANPTKDXQQAVKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 435.48, ALogP 4.02, HBA 7, HBD 2, PSA 115.33, QED 0.6
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1CNCCCCCC(=O)NO
InChIKey: HLHOQKZAIDITCS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.65, ALogP 5.18, HBA 8, HBD 3, PSA 107.51, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1OC
InChIKey: IHSLLMMBKNFMBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 387.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4cnc5ccccc5n4)CC3)c2cc1OC
InChIKey: LVPHZYZUENEXFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 2.91, HBA 8, HBD 0, PSA 76.5, QED 0.49
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCCCC3)c1C)C1CCOCC1
InChIKey: SOYRKKNBGTZTKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 640.87, ALogP 6.09, HBA 6, HBD 2, PSA 86.9, QED 0.29
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2ccccc2)N1
InChIKey: GVIGCWWQYCPYPW-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit by measuring membrane potential by FLIPR assay
Measurement: EC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 273.76, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1cc2nc(SC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: LKWKHNJGFYAHCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 554.65, ALogP 3.23, HBA 9, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): NCC1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: RIVHGLWVVDJGBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.27, ALogP 3.21, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc(OC)c1OC
InChIKey: KFKUKYQJSNEFAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 18.45 nM (pChEMBL 7.730000019073486)
Descriptors: MW 450.36, ALogP 3.87, HBA 5, HBD 1, PSA 69.31, QED 0.7
Compound (SMILES): COc1ccc(Cn2ncc3cc(-c4nnc(N)s4)ccc32)cc1OC
InChIKey: SSBVDHCZOVMNDV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.43, ALogP 3.2, HBA 8, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): CC1(C)COc2c(OC(F)(F)F)cccc2C1=O
InChIKey: UUCIDPMRVCVTIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 260.21, ALogP 3.19, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1
InChIKey: FHOMWNVSSMYQJF-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 495.55, ALogP 3.97, HBA 10, HBD 2, PSA 122.46, QED 0.31
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(C(=O)O)coc2-1
InChIKey: XMRHFGJKGKOJAI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 2.9, HBA 5, HBD 1, PSA 101.65, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: FVYDZXSZKLYSRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 35 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 43.12 nM (pChEMBL 7.369999885559082)
Descriptors: MW 869.86, ALogP 3.87, HBA 14, HBD 6, PSA 219.33, QED 0.06
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c(F)c1
InChIKey: XXOVDEACMYYQHV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.41, ALogP 4.86, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cn2)cc1
InChIKey: UQYFADOZOPNVKM-BVAGGSTKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.55, ALogP 3.49, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: QYMVBKPRIPTDQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.57, ALogP 7.1, HBA 2, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cnc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: GBXRXXFHYLQEKQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: ZNVBVVKAQBTDQW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 591.67, ALogP 3.64, HBA 10, HBD 3, PSA 164.62, QED 0.18
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: CFXAQLIZQHBOAM-NOYKIMNZSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4C using 2-(fluorescein-5/6-yl-carbonylamino)-ethyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1-3)-[alpha-L-fucopyranosyl-(1-2)]-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranoside as fluorescent probe by fluorescence polarization analysis
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 461.42, ALogP 1.38, HBA 10, HBD 2, PSA 154.66, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: VRMQALIKUKOPIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 512.59, ALogP 3.16, HBA 7, HBD 2, PSA 124.15, QED 0.28
Compound (SMILES): Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(Br)cc1
InChIKey: GKTWJHONXFKUJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.23, ALogP 3.34, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: FMNLAJCOXCELDJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.9, ALogP 4.28, HBA 4, HBD 2, PSA 84.27, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: BBUDWDJHOPLKCB-ZFDFLGGNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 540.62, ALogP 1.65, HBA 11, HBD 5, PSA 163.88, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: BQDGZEKQTNAPOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 562.56, ALogP 6.56, HBA 6, HBD 1, PSA 77.11, QED 0.25
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: KWJWMJSYPDQVAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 372.9, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N(C)C)CC3)cc12
InChIKey: FPBQNFXHVWPICG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 423.52, ALogP 2.2, HBA 6, HBD 1, PSA 83.46, QED 0.68
Compound (SMILES): O=C([O-])C1CN(Cc2ccc(-n3cc(-c4ccccc4)nn3)cc2)C1.[Na+]
InChIKey: KLNYPYVWWIUECF-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.45, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: VGMYXORYWYRQAI-MUXFTLNZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Irreversible inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 557.65, ALogP 5.03, HBA 5, HBD 2, PSA 105.23, QED 0.27
Compound (SMILES): CC(C)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: NSJMTLABQYVJHJ-FNZWTVRRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.6, ALogP 5.24, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CC(C)c1c(-c2ccnc(C3CC3)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: NAXCUEOPBFVRKE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 359.52, ALogP 5.7, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCCCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: VWVIQARDKDWUEK-FZCLLLDFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.56
Compound (SMILES): Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br
InChIKey: HHZHOYGIUZUEII-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 19.81 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)nc1
InChIKey: VABUOMJBILYMLL-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCN)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: RANDNDRFMFBRFD-INQXRFQDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 2343.75
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(OC)c2)n1
InChIKey: MVWOEPIMVVEQLA-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.38, ALogP 2.09, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): COc1cccc(C(=O)N(C)c2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: SUASABZOFHVKPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 623.73, ALogP 6.3, HBA 6, HBD 1, PSA 105.25, QED 0.21
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: SPHDWHDDODMVFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 537.57, ALogP 5.32, HBA 5, HBD 2, PSA 102.46, QED 0.34
Compound (SMILES): Cn1cc(CCc2nnc(Cc3ccc(Cl)c(Cl)c3)n2CCCc2c[nH]cn2)c2ccccc21
InChIKey: HAVOYAUVXMOTJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 493.44, ALogP 5.81, HBA 5, HBD 1, PSA 64.32, QED 0.28
Compound (SMILES): CC(C)(C)NC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIKey: FIQVNJQBZHMDEC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.2, ALogP 3.47, HBA 3, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)c1
InChIKey: CQFJDWHWMZSDSZ-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 616.16, ALogP 1.96, HBA 6, HBD 5, PSA 154.73, QED 0.18
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: LXUOJZKROYWPPV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 574.66, ALogP 5.4, HBA 9, HBD 3, PSA 141.87, QED 0.15
Compound (SMILES): COCc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIKey: IQALKKMHCBOQHR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.53, ALogP 3.68, HBA 8, HBD 2, PSA 122.61, QED 0.42
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: FWSHCMNGNALZOS-AREMUKBSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 465.57, ALogP 4.02, HBA 5, HBD 1, PSA 65.9, QED 0.49
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(O)cc5)CC4)C3)c2cc1OC
InChIKey: IYMUOGNLGRYKDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.56, ALogP 3, HBA 8, HBD 1, PSA 74.19, QED 0.62
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OC)[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VJYVJHFFZGDXSK-DFXGRGEESA-C
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of heparin binding to factor 10a using chromogenic substrate incubated for 7 min by absorbance based assay
Measurement: IC50 = 787.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1633.37
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4ccc(Cl)c(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: AYBQPLWOCHOTEZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.38, ALogP 5.74, HBA 4, HBD 2, PSA 75.18, QED 0.3
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(C(C)(C)C)cc4)C3)cc2)C1
InChIKey: HUQDTEDXUHQISP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.53, ALogP 4.45, HBA 5, HBD 0, PSA 51.13, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: PBMXINFGCMNYAM-HDCKLXEVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3072.67
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3cccnc3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: RJVBLELKWSSFMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 515.58, ALogP 5.68, HBA 7, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)c(F)c3c2C(C)C)cc(C)n1
InChIKey: VCSMIPVBBBTQIR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.5, ALogP 5.58, HBA 2, HBD 2, PSA 40.71, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: VQSFXLKTCODPAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.48, ALogP 3.09, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCCCC1.[I-]
InChIKey: GHSZXGVWNMHYAK-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.47, ALogP 4.87, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
InChIKey: OZAUCXKCFJDDRB-YZQOHXRLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 510.56, ALogP -2.09, HBA 7, HBD 8, PSA 193.97, QED 0.17
Compound (SMILES): O=C(NCCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: TUMRRAKDBINKBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 19860 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.62, ALogP 5.24, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DHDXVQJEEHRETI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1019.04
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccco2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: SERJLTWDEISIDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.54, ALogP 4.94, HBA 3, HBD 0, PSA 36.69, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1)c1ccccc1
InChIKey: RKUVAJJWGHEAHQ-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity using poly(A)-oligo(dT) as template/primer incubated for 30 mins by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.43, ALogP 4.78, HBA 4, HBD 1, PSA 76.37, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(N)(=O)=O)n1
InChIKey: LLKMIHRTMINQDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR del19/T790M/C797S mutant using ATP-labelled peptide substrate by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 602.17, ALogP 3.46, HBA 10, HBD 4, PSA 140.98, QED 0.29
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)C(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)CN)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](CCCC)C(=O)NC2=O)C(=O)NC1=O
InChIKey: KJQRFXNTNLAISS-PTANJAINSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Negative allosteric modulation activity at alpha7 nAChR in human SH-SY5Y cells assessed as inhibition of choline induced intracellular calcium by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 3535.15
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: FMRGAIDONMILDD-JOCHJYFZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.64, ALogP 4.24, HBA 7, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)csc2n1
InChIKey: KSALYJNXBBPMPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.86, ALogP 5.62, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C1CCOC1)C2=O
InChIKey: CEORJBCWXRXGHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 423.44, ALogP 3.55, HBA 6, HBD 0, PSA 77.69, QED 0.62
Compound (SMILES): COc1cc(CCNC2CCOc3ccccc32)c(OC)cc1Br
InChIKey: VHCSKHPOCQXHCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 392.29, ALogP 4.12, HBA 4, HBD 1, PSA 39.72, QED 0.8