lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIKey: IRMZYBWKLJLAJZ-KRWDZBQOSA-N
Target: Triggering receptor expressed on myeloid cells 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZC2
Assay: Agonist activity at human TREM2 expressed in HEK cells co-expressing human DAP12 assessed as increase in Syk phosphorylation incubated for 30 mins by AlphaLISA assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.91, ALogP 4.4, HBA 8, HBD 0, PSA 86.03, QED 0.4
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cc2ccccc2nc1Cl
InChIKey: CRKBVAHCAONMPK-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 274.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 407.86, ALogP 4.43, HBA 4, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)cc1F
InChIKey: QBMBGVZIYNXAQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.44, ALogP 4.5, HBA 5, HBD 3, PSA 91.51, QED 0.33
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cc(F)cc(F)c4)nc3)n2)cn1
InChIKey: PRLOOMSMKJGMCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 537.57, ALogP 4.4, HBA 7, HBD 0, PSA 80.04, QED 0.33
Compound (SMILES): COc1cc(C(=O)NCC(c2ccc(C)cc2)N(C)C)ccc1OCc1c(C)noc1C
InChIKey: FVFVUGHEPITKDE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.54, ALogP 4.22, HBA 6, HBD 1, PSA 76.83, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2ccc(C(C)(C)C)cc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: VWBPKXDYVITNEH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 597.76, ALogP 6.45, HBA 7, HBD 3, PSA 122.28, QED 0.1
Compound (SMILES): CC(C)CCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIKey: IEOQAWOMUDJNJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 367.4, ALogP 1.85, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): COCCN1CN(CC(C)C)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: MMGTVHOHCCFZQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.47, ALogP 1.42, HBA 7, HBD 2, PSA 104.11, QED 0.61
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CC#N)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: PXYKKGPHKUHQGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.43, ALogP 3.29, HBA 7, HBD 1, PSA 110.06, QED 0.63
Compound (SMILES): Cc1cn(C2CCCCC2)c(=O)c2cnc(C(=O)NCc3ccnnc3)c(O)c12
InChIKey: IBMTWXCERVJUFK-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.45, ALogP 2.64, HBA 7, HBD 2, PSA 110, QED 0.71
Compound (SMILES): CC1(NC(=O)C(=O)N2CCN(C(=O)c3cc4cc(F)c(F)cc4[nH]3)CC2)CC(F)(F)C1
InChIKey: IPNPUBNELJMOCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.4, ALogP 2.03, HBA 3, HBD 2, PSA 85.51, QED 0.55
Compound (SMILES): NCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: NGMLLPPGLRZCIC-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 425.88, ALogP 2.8, HBA 6, HBD 2, PSA 114.35, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3c(C)cccc23)C(=O)N[C@@H](CCCCN(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(OCCN(C)C)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3cccnc3)C(=O)N(C)CC(=O)N(C)C)CCOCC2)C(C)(C)SSC1(C)C
InChIKey: ODBBEPCVDPZMMX-YGNWTBBWSA-O
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to Interleukin-23 receptor in HEK293 cells transfected with firefly luciferase reporter incubated for 5 hrs by luminescence based analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2167.65
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: PZUZQILCRXEUJW-VUNKPPBISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 449.94, ALogP 3.13, HBA 6, HBD 2, PSA 103.39, QED 0.73
Compound (SMILES): COCCNCc1cccc(-c2nc3ccc(-c4ccc(F)cc4)c(C)c3[nH]2)c1
InChIKey: VWSJOGMDOOTYFK-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 389.47, ALogP 5.08, HBA 3, HBD 2, PSA 49.94, QED 0.43
Compound (SMILES): Cc1nc(C(F)(F)F)nc(-c2cc(NCCN(C)C)nc3[nH]ccc23)c1C
InChIKey: VRGGERUGXSEQDF-UHFFFAOYSA-N
Target: Lymphocyte activation gene 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18627
Assay: Binding affinity to recombinant His-tagged human LAG3 lipophilic canyon binding site extracted from HEK293 cells assessed as dissociation constant incubated for 10 mins by MST analysis
Measurement: Kd = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 378.4, ALogP 3.63, HBA 5, HBD 2, PSA 69.73, QED 0.71
Compound (SMILES): S=C1Cc2ccc(-c3ccc(Cl)cc3Cl)cc2N1
InChIKey: QJLFGOXNWKWBDU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 294.21, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COc1cc2c(=O)c3c(F)ccc(CC(=O)O)c3[nH]c2c(C)c1C
InChIKey: FNWMHJRXTHMCRB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.33, ALogP 3.07, HBA 3, HBD 2, PSA 79.39, QED 0.72
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(NCc3ccc(C4(C(F)(F)F)N=N4)cc3)c21
InChIKey: GTTVVBWUFQJIMN-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 482.51, ALogP 6.5, HBA 6, HBD 1, PSA 58.45, QED 0.42
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(C3CCCCC3)n2)c1
InChIKey: KXPHIXYEJAQFQN-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.53, ALogP 3.54, HBA 7, HBD 0, PSA 72.08, QED 0.63
Compound (SMILES): Nc1c2c(nc3ccc(-c4cccs4)cc13)CCCC2
InChIKey: QWKAMJXVDJQTNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 280.4, ALogP 4.42, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)Oc1ccn2c(-c3nccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: VAACQQKEAOMFMY-GJZGRUSLSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)cc1/C=C/c1ccccc1
InChIKey: CCGVDZRAJBRSPJ-OUKQBFOZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.61, ALogP 4.5, HBA 9, HBD 1, PSA 88.41, QED 0.35
Compound (SMILES): CC[C@@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: QDAHFYYTBADJGP-HHHXNRCGSA-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.64, ALogP 5.73, HBA 6, HBD 3, PSA 98.5, QED 0.22
Compound (SMILES): C[C@@H](NCc1cc2c(c(C(F)F)c1)CN(c1cccc([C@H](c3nncn3C)C3CC(F)C3)c1)C2=O)C1CCC1
InChIKey: BLYSJLOTJLKCDY-NSGZHOGLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-B (unknown origin) pre-incubated with compound for 60 min followed by Lck addition and measured after 90 mins in presence of ATP by TR-FRET based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 537.63, ALogP 6.07, HBA 5, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-BKUYFWCQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at Gal4-fused full length human RARalpha LBD transfected in HEK293T cells co-transfected with pG5luc reporter and Renilla-luc assessed as transactivation incubated for 12 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 424.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: RMFSSCRIIFISSY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.47, ALogP 4.5, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: VMDFEPMUSRJVPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo reagent based assay
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.51, ALogP 3.37, HBA 9, HBD 3, PSA 122.8, QED 0.37
Compound (SMILES): COc1cc(-c2cnc3cc(N)ccc3c2)cc(OC)c1OC
InChIKey: GXPISTYYGCICRI-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 310.35, ALogP 3.51, HBA 5, HBD 1, PSA 66.6, QED 0.75
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)Nc1ccccc1N
InChIKey: NFEGIESZGIGTMA-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.69, ALogP 6.99, HBA 5, HBD 3, PSA 89.27, QED 0.13
Compound (SMILES): COc1cc2c(cc1OCCCN(C)C)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: FLNDQBZPBZQSDR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 491.59, ALogP 3.94, HBA 8, HBD 0, PSA 65.4, QED 0.26
Compound (SMILES): O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: UAKVDDVUJIQDAK-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 = 425.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.34, ALogP 5.56, HBA 2, HBD 3, PSA 56.92, QED 0.42
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1cccs1
InChIKey: MCQWIMWGXLGXBN-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 SMARCA2 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.45, ALogP 4.02, HBA 5, HBD 1, PSA 43.38, QED 0.67
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: HNHAVVKFTSKGCD-NXCGSPNESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 506.54, ALogP 3.78, HBA 8, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)cc3O)n3ccnc23)C1
InChIKey: GJHQHQISVCYMCW-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 358.83, ALogP 2.66, HBA 7, HBD 2, PSA 78.58, QED 0.75
Compound (SMILES): C=C(C)C(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: YDZBOJRFSKXNAF-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.53, ALogP 3.97, HBA 8, HBD 3, PSA 118.29, QED 0.47
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: WDOGLYDUTPIWQK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.76, ALogP 4.55, HBA 1, HBD 3, PSA 60.68, QED 0.5
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](CC)c2ccccc2)n1
InChIKey: BEQIFWRJKCTZMQ-MRXNPFEDSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 337.43, ALogP 3.39, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): CCC(C)NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: RWXOSSPUSSXDCV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 39520 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 4.43, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NCCc1ccccc1)NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIKey: YXMDRNSTXBOVCL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 453.51, ALogP 3.47, HBA 6, HBD 4, PSA 120.93, QED 0.32
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccc5ccccc5c4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: HARWWFGIBIECDY-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.94, ALogP 5.89, HBA 4, HBD 1, PSA 82.86, QED 0.37
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-n5cccn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: XTBIVQMVABXOGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.48, ALogP 3.88, HBA 8, HBD 0, PSA 94.62, QED 0.34
Compound (SMILES): Cc1ccc(Cn2nc3c(c2C(=O)NCCCCCCC(=O)NO)CCc2cc(-c4c(C)noc4C)ccc2-3)cc1
InChIKey: AVYORJGDMUANMA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCOC)C(=O)Cc2ccsc2)cc1
InChIKey: IPDGCUBZGUXBSJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 605.2, ALogP 8.39, HBA 5, HBD 1, PSA 67.87, QED 0.14
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCN1C1CCNCC1
InChIKey: AOOBBNPFOOYVPE-NYIQPMNJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 537.06, ALogP 3.4, HBA 8, HBD 3, PSA 122.54, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)n[nH]c3c2)c1
InChIKey: FXMCTDMXLXTPCN-MDWZMJQESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 568.67, ALogP 6.11, HBA 6, HBD 1, PSA 96.99, QED 0.3
Compound (SMILES): CN1CCN(c2ccncc2NC(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)CC1
InChIKey: YKGHRYKAWJPAIE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 412.5, ALogP 3.63, HBA 5, HBD 2, PSA 77.15, QED 0.54
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C(F)F)CC3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: LWGQTGHZUULHFI-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 5246 nM (pChEMBL 5.28000020980835)
Descriptors: MW 493.42, ALogP 3.84, HBA 8, HBD 2, PSA 123.92, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(=O)(O)O)sc23)cc1
InChIKey: JIIVYTJYOIJGBD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 570.33, ALogP 3.97, HBA 6, HBD 3, PSA 143.99, QED 0.36
Compound (SMILES): CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Cc2ccccc2)cc1
InChIKey: VDYFLXKKXFAYAX-PZNLSKEWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.41, ALogP 3.42, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CCc1cnc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: UHAFXMFTPNFEAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.62, ALogP 3.86, HBA 6, HBD 1, PSA 88.96, QED 0.62
Compound (SMILES): CC(C)(c1ccc(OCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCc2cccc(N3CCOCC3)n2)cc1
InChIKey: IHWPZZCIVOUUFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 703.8, ALogP 4.72, HBA 10, HBD 2, PSA 139.4, QED 0.16
Compound (SMILES): CC(C)CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccccn2)N=C(c2ccccc2)c2ccccc21
InChIKey: YVIJVJNVZMVNLS-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 560.71, ALogP 4.2, HBA 7, HBD 3, PSA 115.79, QED 0.37
Compound (SMILES): CCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
InChIKey: HYJBUKVFRNKPSE-YMVWIMJXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.55, ALogP 2.31, HBA 5, HBD 3, PSA 113.6, QED 0.47
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ncc(C#N)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XYEJCTGFIZTPSU-IRZJEQJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 485.47, ALogP 2.28, HBA 8, HBD 2, PSA 129.17, QED 0.66
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MTMXEZIJOCYKOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.49, ALogP 3.24, HBA 7, HBD 2, PSA 96.58, QED 0.44
Compound (SMILES): COc1ccc2c3cn(c2c1)CCCCC(=O)Nc1cc(c(OC)cc1N(C)CCN(C)C)Nc1nccc-3n1
InChIKey: FLDIRPKQVDOGJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.67, ALogP 4.98, HBA 9, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(OC(F)(F)F)c1
InChIKey: MUTGPAHFQBJIDJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.43, ALogP 3.9, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GABDOHUBRJHSHJ-BJKOFHAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.58, ALogP 2.16, HBA 8, HBD 4, PSA 113.33, QED 0.37
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2)n1
InChIKey: HMOLYNDZKQFQRK-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 309.37, ALogP 2.44, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1ccccc1
InChIKey: TWTVQIBWDWJMFQ-OAHLLOKOSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.46, ALogP 4.35, HBA 4, HBD 2, PSA 61.02, QED 0.63
Compound (SMILES): NC(=O)c1cc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2s1
InChIKey: YIYWDEIZWDMXNS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.11, ALogP 2.99, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
InChIKey: KIFRAXIFCYILCZ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.24, ALogP 2.88, HBA 5, HBD 3, PSA 103.83, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-KFHHBHFISA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 2186.55
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccccc12
InChIKey: SABUQBORIPXFFM-WFGJKAKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 542.67, ALogP 4.63, HBA 8, HBD 2, PSA 134.23, QED 0.35
Compound (SMILES): COc1ccc(COc2cc([C@H]3C[C@@H]3c3cccc(-c4ccccc4)c3C)c(Cl)cc2CN[C@@H](C)C(=O)O)cc1
InChIKey: PIVOGYWPRQUSRX-KBTGMKBMSA-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) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.1, ALogP 7.74, HBA 4, HBD 2, PSA 67.79, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O
InChIKey: XDWPFLPGCPKHJE-VWZYQOTDSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2030.46
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NCc1ccc(/C=C/C(=O)NO)cc1)C(N)=O
InChIKey: JSVVWHPXIFSEPS-CTDFXDFQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.46, ALogP 2.18, HBA 4, HBD 5, PSA 120.24, QED 0.23
Compound (SMILES): C#CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: GXZHXBOGAHNQRO-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 = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.45, ALogP 4.03, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): Cc1ccccc1CNc1nc2c(c(=O)[nH]1)CN(Cc1cccc(C#N)c1)[C@H](C)C2
InChIKey: DRCUFVIMOLBFEB-QGZVFWFLSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.5, ALogP 3.51, HBA 5, HBD 2, PSA 84.81, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2ccc(Br)cc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: QZQVWYCLPHPUHR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 620.55, ALogP 5.92, HBA 7, HBD 3, PSA 122.28, QED 0.11
Compound (SMILES): CSc1cc(C(=O)O)ccc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: NYYFCCIFTGRMCB-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 371.87, ALogP 3.87, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1cccc(Cl)c1
InChIKey: KNGDKOCODMJGRV-BXKJMJEDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.99, ALogP 4.09, HBA 8, HBD 1, PSA 102.24, QED 0.46
Compound (SMILES): NS(=O)(=O)N1CCC(CNc2cc(C(F)(F)F)nc3ccc(Cl)cc23)(c2ccc(F)cn2)CC1
InChIKey: RRPRMHXXHAGMLB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Inhibition of human MRGPRX2 expressed in CHO-K1 cells assessed as Ca2+ release incubated for 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 517.94, ALogP 4.09, HBA 5, HBD 2, PSA 101.21, QED 0.5
Compound (SMILES): N#Cc1ccccc1C[n+]1cn(C[C@H](Cc2ccccc2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.[Br-]
InChIKey: SBGQEFULMJVXBF-JCOPYZAKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 413.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 622.59, ALogP 7.32, HBA 3, HBD 2, PSA 73.73, QED 0.14
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1N1C[C@@H](C)CC1(C)C
InChIKey: BTKQMWOOBCGWRF-KRWDZBQOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 609.68, ALogP 4.16, HBA 10, HBD 1, PSA 124.24, QED 0.4
Compound (SMILES): CCOc1ccc(N/N=N/c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: GVTNNFYOMZCLIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 320.37, ALogP 2.84, HBA 5, HBD 2, PSA 106.14, QED 0.63
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: QZJNMEGXXIPQPO-ALQDNXONSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1543.77
Compound (SMILES): Nc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: LNGOYCBNRYHWQQ-STZFKDTASA-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 = 492.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.42, ALogP 4.98, HBA 3, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCC3CCC(C)CC3)cc2C)n1
InChIKey: ITRNZDJYKBZHRY-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 329.45, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.88
Compound (SMILES): Cc1ccc(CNc2nc3c(c(=O)[nH]2)CN(Cc2cccc(C#N)c2)[C@H](C)C3)cc1
InChIKey: DDVODLOMSCKJGW-QGZVFWFLSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.5, ALogP 3.51, HBA 5, HBD 2, PSA 84.81, QED 0.69
Compound (SMILES): c1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)cc1
InChIKey: PMQTVSMYWDJLJT-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.44, ALogP 5.65, HBA 5, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(C(F)F)ccnc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: CGHQENYAEAQDIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 498.42, ALogP 4.77, HBA 6, HBD 0, PSA 76.8, QED 0.23
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1C[C@@H](C)CC1(C)C
InChIKey: SRDHAMANDRCBBH-KRWDZBQOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 609.68, ALogP 4.16, HBA 10, HBD 1, PSA 124.24, QED 0.38
Compound (SMILES): Cc1ccccc1C[n+]1cn(C[C@H](Cc2ccccc2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.[Br-]
InChIKey: REMYBGSEXGOMQE-JCOPYZAKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 123.35 nM (pChEMBL 6.909999847412109)
Descriptors: MW 611.61, ALogP 7.76, HBA 2, HBD 2, PSA 49.94, QED 0.14
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: RIHAUZKEFBPHOX-MAODMQOUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)cc12
InChIKey: YYFVWQVQWXVIEG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 503.86, ALogP 4.45, HBA 6, HBD 1, PSA 85.6, QED 0.32
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
InChIKey: MXJQLFUTXMDIFP-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 14960 nM (pChEMBL 4.829999923706055)
Descriptors: MW 397.8, ALogP 1.08, HBA 6, HBD 3, PSA 142.53, QED 0.62
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCCO5)c3)cc12
InChIKey: KGWWCSFEGHIMNK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.46, ALogP 5.2, HBA 5, HBD 3, PSA 99.17, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)c1
InChIKey: KBIKCGYKADSDHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human recombinant VEGFR-2 (805 to 1356 residues) extracted from Sf9 cells by kinase assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 430.53, ALogP 6.31, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc12
InChIKey: ZVOIRMKPQYFMIS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 485.87, ALogP 4.31, HBA 6, HBD 1, PSA 85.6, QED 0.44
Compound (SMILES): Cc1nc2cccc(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)c(F)c4)n3)c2o1
InChIKey: CYVYEMYVXJZYEW-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.6, ALogP 6.34, HBA 8, HBD 1, PSA 112.5, QED 0.21
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCCNC12CC3CC(CC(C3)C1)C2)OCO5
InChIKey: MTLAPHZEBSVTEG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 597.76, ALogP 5.93, HBA 8, HBD 1, PSA 74.19, QED 0.18
Compound (SMILES): O=C1[C@H](O)[C@H](c2c(F)cc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIKey: UFGUAXKGGZSGIA-ZWKOTPCHSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Binding affinity to QPTCL (unknown origin) assessed as inhibition constant
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 431.35, ALogP 3.55, HBA 5, HBD 2, PSA 87.04, QED 0.38
Compound (SMILES): C[C@@H](Oc1ccc2ncc(CO)cc2c1)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: LOQOWCNBLIFZJQ-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.84, ALogP 4.31, HBA 5, HBD 2, PSA 83.92, QED 0.54
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(C5CCCO5)c4n3)cc1)C2
InChIKey: MFYNUBWZPRWSEI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.49, ALogP 3.38, HBA 7, HBD 1, PSA 58.45, QED 0.74
Compound (SMILES): CNC(COC)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(COC)cc3Cl)c2=O)c1
InChIKey: AMUPQNBXJXRKHT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length human GSK3alpha extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 507.38, ALogP 2.82, HBA 9, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): CCC1=[N+](C)[C@H](C)CC1(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: BPRAIZNGRFMFPK-PKLMIRHRSA-M
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.42, ALogP 4.26, HBA 0, HBD 0, PSA 3.01, QED 0.74
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2cccc(C3CCC(=O)NC3=O)c2)CC1
InChIKey: XXOFLASFLRPFEJ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 3.04, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(-c2c(C)ccn3ccnc23)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: NLDFFJYNOBHHFR-DEOSSOPVSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 52.93 nM (pChEMBL 7.28000020980835)
Descriptors: MW 613.7, ALogP 5.08, HBA 12, HBD 0, PSA 115.02, QED 0.23