lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)OCCN3CCCCC3)s2)cc1
InChIKey: JVWQVCJCENEBDZ-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 360.48, ALogP 3.77, HBA 6, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): Fc1ccc(CN2CCCC3(CC2)C[C@H](c2ccccc2)CCO3)cc1
InChIKey: MXHGIGZYYSWRLF-FKHAVUOCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 353.48, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-KSFYIVLOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: HLERNSVAMHOODZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.44, ALogP 4.94, HBA 7, HBD 1, PSA 89.29, QED 0.61
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCCC1
InChIKey: JPMPNJCZFVFAOC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.98, ALogP 5.46, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Oc1ccc2ncc(-c3ccc(F)cc3)nc2c1
InChIKey: KRGWRZQKIHMYMH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Cc1c(C(C)C)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VRZIUIWMDBIFKV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 351.39, ALogP 3.62, HBA 4, HBD 3, PSA 100.45, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1
InChIKey: GPBQJOVGGZYZGG-PPJWLVRDSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CN(C)C[C@H](NC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
InChIKey: CDSCKKVCQGIMOU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 476.61, ALogP 4.22, HBA 7, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)c1
InChIKey: QVGGIHZVOBFKQT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.22, ALogP 2.96, HBA 4, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(C4CCN(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: HGMCCEBEOOHNJE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.98, ALogP 4.08, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccc(Cl)cc2)c1
InChIKey: DJCSRBMGHYCICQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE 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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 347.8, ALogP 4.18, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccn(C)n2)c1
InChIKey: KHHJYVHSOZTALC-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.62, ALogP 4.23, HBA 7, HBD 1, PSA 77.21, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(Br)cc3Br)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: GVYKPOJHWQZQFM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 695.89, ALogP 7.69, HBA 5, HBD 1, PSA 79.37, QED 0.22
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(NC(=O)CCl)c4)n3)cc2)CC1
InChIKey: ARPBYMHOJGFOME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 514.42, ALogP 4.46, HBA 7, HBD 3, PSA 102.49, QED 0.4
Compound (SMILES): O=C(CCCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: AEKNKZTXQQSEHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.51, ALogP 4.6, HBA 6, HBD 3, PSA 105.58, QED 0.2
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCNCc3cccc(Nc4nnc(-c5cccc(-c6ccccc6)c5C)o4)c3)c2)o1
InChIKey: IGTKFXDLWSLEMY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 782.95, ALogP 10.12, HBA 11, HBD 4, PSA 135.19, QED 0.06
Compound (SMILES): O[C@@H]1[C@@H](CCc2ccc3cccnc3c2)C[C@@H](n2ccc3c(N4CCNCC4)ncnc32)[C@@H]1O
InChIKey: IUIJBQBPYATSKS-QVGHQYEOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 458.57, ALogP 2.3, HBA 8, HBD 3, PSA 99.33, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1c(F)cc(F)cc1F
InChIKey: DKGFZZWXZPPFTH-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 608.58, ALogP 4.17, HBA 10, HBD 1, PSA 128.66, QED 0.24
Compound (SMILES): COc1cc2c(cc1OCC1CCN(C)CC1)ncc1c(N)nc(-c3cnccn3)cc12
InChIKey: UKNBTMNSJNQBKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 430.51, ALogP 3.55, HBA 8, HBD 1, PSA 99.28, QED 0.48
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(Cl)cc2OC1
InChIKey: JDIBLXJHWAAUMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4ccc(C(F)(F)F)cc4)cc23)n1
InChIKey: WDOMDOOVCOREHC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.34, ALogP 4.89, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)cc1O2
InChIKey: OGDYKPNKFYQSMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 573.67, ALogP 4.3, HBA 9, HBD 1, PSA 103.79, QED 0.48
Compound (SMILES): CN1Cc2cc(-c3cc(-c4cccc(C(N)=O)c4)no3)c(O[C@H]3CC[C@@H](O)CC3)cc2C1=O
InChIKey: MFRROBXHOXKZGB-HDICACEKSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.49, ALogP 3.38, HBA 6, HBD 2, PSA 118.89, QED 0.62
Compound (SMILES): O=C(NO)c1ccc2ncc(Nc3ccccc3)cc2c1
InChIKey: OCYDUZIKEHTCLH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 279.3, ALogP 3.1, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: VPAWLBJKQCMRAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 585.68, ALogP 4.3, HBA 9, HBD 1, PSA 103.79, QED 0.45
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: JNEHAHKFESRYHD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): Cc1cc(C)cc(/N=N\c2cccc(C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)C(C)C)c2)c1
InChIKey: ODVKYXINLQZVBW-XUFOXHMDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins with compound prepared under 365 nm UV light condition for 1 hrs followed by substrate addition and measured after 12 hrs by fluorescence plate reader analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 673.88, ALogP 6.29, HBA 7, HBD 3, PSA 146.16, QED 0.16
Compound (SMILES): Cc1nn(C)cc1-c1cc(NCCOCCO)n2ncc(-c3ccccc3)c2n1
InChIKey: QIRQTWHXMQJPFV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 392.46, ALogP 2.53, HBA 8, HBD 2, PSA 89.5, QED 0.45
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: KVRATKZMUIJAMP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal His6-tagged human HSP90alpha (1 to 241 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.38, ALogP 4.25, HBA 4, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): CC1(C)CC(C(=O)OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)N1O
InChIKey: XDZJBQVBJWIXIO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 588.79, ALogP 7.91, HBA 4, HBD 1, PSA 49.77, QED 0.11
Compound (SMILES): CCn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3cc(C)c(C)c(C)c3)ncc21
InChIKey: IOHXBODAOQJRST-DEOSSOPVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.62, ALogP 5.86, HBA 5, HBD 1, PSA 70.87, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)cc1
InChIKey: AXRBPNKTIHIPSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.46, ALogP 5.66, HBA 6, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](C)NC(=O)C(C)C
InChIKey: QUESEGGQORSRBH-BTGSAOCRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6xHis-tagged SARS-CoV-2 3CLpro using DKE as substrate preincubated for 60 mins followed by substrate addition measured after 20 mins by fluorescence based assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 481.6, ALogP 2.03, HBA 5, HBD 2, PSA 122.61, QED 0.62
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: PNDUHHHTBBVNHW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GCKUNESXPMBZPN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 509.95, ALogP 5.44, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C#N)cc4F)CC3)cc2[nH]c1=O
InChIKey: BOZLQHOIHAUIKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 391.45, ALogP 2.82, HBA 5, HBD 1, PSA 76.02, QED 0.74
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3scnc3c2)c1
InChIKey: XIWUKSWPQRAIFQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.5, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1F.O=C(O)C(=O)O
InChIKey: XDKDDKBVNVCONM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 303.33, ALogP 3.28, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccccc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: KPTYRTRELLZOLA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 87.65 nM (pChEMBL 7.059999942779541)
Descriptors: MW 518.64, ALogP 4.61, HBA 8, HBD 1, PSA 89.71, QED 0.35
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1C2COCC21)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: FNZVNQZGYXXDNB-ADKGAKJNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 542.61, ALogP 4.72, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): COc1ccc([C@H]2COc3cc(O)ccc3[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)cn1
InChIKey: GVCYMYSMOCAQON-SHQCIBLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.54, ALogP 4.38, HBA 6, HBD 1, PSA 64.05, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCCCC(=O)NO)cc1
InChIKey: GPHCNURZCJQTHW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 605.76, ALogP 6.13, HBA 8, HBD 4, PSA 153.44, QED 0.09
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4ccc(Br)cc4C3=O)o2)c(Cl)c1
InChIKey: NZQIVHACXHIMHF-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 19650 nM (pChEMBL 4.710000038146973)
Descriptors: MW 457.66, ALogP 5.52, HBA 4, HBD 1, PSA 84.58, QED 0.41
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(Br)cc3)nn2)(Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)O1
InChIKey: DNLCFSJQJLOSHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 624.5, ALogP 5.51, HBA 9, HBD 0, PSA 112.03, QED 0.17
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(Cl)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: IEVMBWAAABDCQM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 600.05, ALogP 6.51, HBA 9, HBD 0, PSA 91.08, QED 0.24
Compound (SMILES): CC(C)C(=O)N1C[C@H](c2ccccc2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C[C@H]1C
InChIKey: WVYQTYMQJODDLB-RDTXWAMCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.52, ALogP 1.94, HBA 6, HBD 3, PSA 137.31, QED 0.52
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: WWJLPHGFBHSKCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N3CCCC3)c(OCc3ccc(Br)cc3)cc2o1
InChIKey: ZTJNPDNCHWFYHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.27, ALogP 5.75, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): CCOc1ccc2cc(-c3ccc4c(c3NC(=O)NS(=O)(=O)c3cc(C(C)(C)O)co3)CCC4)ccc2c1
InChIKey: KUJYSBHEXMEXDD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 534.63, ALogP 5.73, HBA 6, HBD 3, PSA 117.87, QED 0.28
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: PFABGYZLRWHXGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 508.65, ALogP 3.7, HBA 7, HBD 1, PSA 100.43, QED 0.52
Compound (SMILES): Nc1nc(NC2CCCNCC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: GPUFTLSEDRXVCT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 384.34, ALogP 4.07, HBA 6, HBD 3, PSA 75.86, QED 0.74
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: NIJDQMAWOHJBGS-MVDFGUMSSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 824.31, ALogP 5.01, HBA 10, HBD 3, PSA 169.6, QED 0.12
Compound (SMILES): CC(C)COc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: FJMQLKZEYTYBCJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 284.31, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2coc3ccccc23)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: ZBTJHWDVBHKZNJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.85, ALogP 2.98, HBA 8, HBD 0, PSA 119.44, QED 0.35
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C(F)(F)F)c2)C1
InChIKey: YTUKARYOYYQSNB-MEDUHNTESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.49, ALogP 4.23, HBA 6, HBD 2, PSA 101.21, QED 0.55
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)NC3CCOCC3)cn2)c1
InChIKey: HHWKAUJPMLKKOP-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.32, ALogP 0.87, HBA 6, HBD 2, PSA 106.34, QED 0.87
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1C(c1c(F)cccc1F)C(C#N)=C(N)O2
InChIKey: RQECBKDNIBYUEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity human CA IX assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.44, ALogP 2.32, HBA 7, HBD 2, PSA 137.02, QED 0.64
Compound (SMILES): CCCCCCCC(=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](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: IEYSWKJIUCGNPI-DYLMPHRMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of MC3R (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 807.01, ALogP 3.15, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YKMPUYQTESMTQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 811.67, ALogP 3.89, HBA 12, HBD 4, PSA 215.34, QED 0.1
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc(Br)c2OC2CCCCC2)CCC3)c1
InChIKey: NAHNAXNQQSCQRV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.46, ALogP 4.98, HBA 6, HBD 3, PSA 117.87, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: NOMNZURKZKOSBA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 533.59, ALogP 5.34, HBA 9, HBD 4, PSA 156.43, QED 0.12
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C(F)(F)F)c2)c1)Nc1cccc2ccccc12
InChIKey: ZVOMVOGAQSRTDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 33530 nM (pChEMBL 4.46999979019165)
Descriptors: MW 439.4, ALogP 5.17, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): C#Cc1ccc(CC(=O)Nc2cc(C(=O)OC)cc(-c3nc4ccccc4o3)c2)cc1
InChIKey: PDCMCACLHXPXBQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 410.43, ALogP 4.44, HBA 5, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O)C(=O)O)C(=O)O
InChIKey: XRUHLIZAVKWSKC-DJEKTGSVSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 4035.78
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: AXPVNNZAMGLVBS-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 569.68, ALogP 5.32, HBA 5, HBD 4, PSA 110.35, QED 0.19
Compound (SMILES): C[C@@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1nc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2)C1CCCN1C
InChIKey: CFEPPJMLIGYTJS-YQPVWWSXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 689.84, ALogP 6.12, HBA 9, HBD 2, PSA 119.54, QED 0.18
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cc(C3CC3)c2c1Cc1ccc(C(F)(F)F)nc1
InChIKey: XCSUQIJQGGAARV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.39, ALogP 3.95, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1CC1CCCCC1
InChIKey: AIIAZDPNKBAESU-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.43, ALogP 3.7, HBA 5, HBD 0, PSA 59.73, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXFNZYNXMCMIGQ-FMPQGJHCSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1414.66
Compound (SMILES): Cc1cc2c3c(N)ncnc3n(-c3c(C)ccc(O)c3C)c2nc1C
InChIKey: BWMSUIHUCSMVPV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.4, ALogP 3.49, HBA 6, HBD 2, PSA 89.85, QED 0.56
Compound (SMILES): CCn1nccc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: BZQZLKQYCZJZOF-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.51, ALogP 3.68, HBA 7, HBD 1, PSA 79.18, QED 0.7
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C#N)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: AOIUZPAKGKCLIJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 301.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.5, ALogP 4.21, HBA 7, HBD 1, PSA 97.64, QED 0.43
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3NCC43CCNCC3)C2=O)C(=O)N1
InChIKey: VXSXHZUMCBQHSX-AWEZNQCLSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to wild type GST-tagged human CRBN by HTRF assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.41, ALogP 0.49, HBA 5, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: OKQXRQPKLCDNQW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 350.38, ALogP 2.61, HBA 5, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YRQZWNKWLHCBGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 611.12, ALogP 5.05, HBA 7, HBD 5, PSA 140.03, QED 0.09
Compound (SMILES): COc1ccc(-c2ccnn2C)cc1-n1cc(NS(=O)(=O)c2ccccc2OC)nn1
InChIKey: KVIXFSHVAQQAEV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 440.49, ALogP 2.49, HBA 9, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: IXWFDCCFEWHREJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 537.38, ALogP 5.24, HBA 8, HBD 1, PSA 100.85, QED 0.32
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZXBNYMYINJAQKX-KPKJPENVSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.39, ALogP 3.16, HBA 7, HBD 3, PSA 119.13, QED 0.37
Compound (SMILES): CCOC(=O)[C@@H]1O[C@H]1C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](N)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIKey: GDXPNFOBZVZPAA-PFBJBMPXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.62, ALogP 1.43, HBA 10, HBD 4, PSA 182.86, QED 0.09
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(S(C)(=O)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: GGISDZCJHSEBSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 581.67, ALogP 2.93, HBA 10, HBD 1, PSA 120.86, QED 0.48
Compound (SMILES): CN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: FWVDYURMNWRTHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 254.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 369.9, ALogP 4.3, HBA 4, HBD 1, PSA 49.74, QED 0.75
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCC4(CCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: UVWMGAOYDNXUFB-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 720.75, ALogP 4.6, HBA 11, HBD 2, PSA 147.19, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1F)c1cnc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)s1
InChIKey: YUBVCARPMLPHTF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 11693 nM (pChEMBL 4.929999828338623)
Descriptors: MW 450.51, ALogP 6.32, HBA 5, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): O=C(NCc1ccnnc1)c1ncc2c(=O)n(C3CCCCC3)ccc2c1O
InChIKey: YTFRFHLRCVRRKD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 2.33, HBA 7, HBD 2, PSA 110, QED 0.72
Compound (SMILES): CCCc1ccc(-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: VYUGQHATNAVLBH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 5, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccc(F)cc1
InChIKey: OMJFEXDKERXSBO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)c1ccccc1N)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: WWMIEDDPKPNHQU-KRWDZBQOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): Cc1c(C)c2c(C)cc(OCCOC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2oc1=O
InChIKey: RUFYXRPQDOHACH-FNORWQNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 447.31, ALogP 5.66, HBA 5, HBD 0, PSA 65.74, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)C1=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: RNSHVBWPLUZDDA-YRRPJCBYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 3931.3
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)c(C(F)(F)F)c3)c2)s1
InChIKey: UEXDCQMAOXSPSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 573.63, ALogP 6.28, HBA 6, HBD 2, PSA 97.39, QED 0.21
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)c(F)c2)c[nH]1
InChIKey: PUDSUBCTEURNEX-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 479.54, ALogP 3.46, HBA 5, HBD 4, PSA 129.97, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: MAKVQSLHZWFYPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.02, HBA 4, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-GAJHUEQPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCOCC4)cc3)ccnc2n1
InChIKey: RDVPMASVFXTJSK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 395.42, ALogP 2.98, HBA 7, HBD 2, PSA 102.8, QED 0.51