lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=S)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: UEDHVJCIRSVTTB-SHTZXODSSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.57, ALogP 3.47, HBA 6, HBD 2, PSA 72, QED 0.78
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NS(=O)(=O)C3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: MAHWWWMMFKPYKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 447.52, ALogP 4.57, HBA 5, HBD 3, PSA 105.12, QED 0.4
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: DHYBUQBYICQURQ-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 585.64, ALogP 3.97, HBA 10, HBD 1, PSA 120.42, QED 0.27
Compound (SMILES): CCCc1cc(O)cc(OCC2Cc3ccccc3O2)n1
InChIKey: MFIZQRDQEQJBBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.34, ALogP 3.12, HBA 4, HBD 1, PSA 51.58, QED 0.92
Compound (SMILES): O=C1CCN(c2cc(C(=O)N3CCC(CC4CCN(c5ccc(-c6cnc7[nH]cc(-c8cnn(CC(F)(F)F)c8)c7n6)cn5)CC4)CC3)ccc2Cl)C(=O)N1
InChIKey: NQZCBDOOYGTFSB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.24, ALogP 6.7, HBA 9, HBD 2, PSA 145.24, QED 0.18
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2ccc(CN)s2)c1
InChIKey: LNRHXFDDRMUVPS-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.74, ALogP 6.34, HBA 6, HBD 2, PSA 67.59, QED 0.26
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(c3cncs3)CC2)CC1
InChIKey: VXSHJNXMBJNVNR-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.61, ALogP 5.79, HBA 8, HBD 3, PSA 86.2, QED 0.38
Compound (SMILES): O=C(CCCCCCOc1ccc2nc(-c3ccccc3)ccc2c1)NO
InChIKey: GPWHEDNNQLNLGG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated-peptide substrate by fluorometric assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 364.45, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: OHAZRQGCWWXQDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (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 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 533.59, ALogP 5.39, HBA 9, HBD 4, PSA 156.43, QED 0.1
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: OTXBYLDCSKWTJM-BDSADFTDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1100.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCNCC1
InChIKey: VGJWQNLASZWCLC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.72, ALogP 4.33, HBA 8, HBD 1, PSA 71.59, QED 0.27
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](O)c1ccco1
InChIKey: XSBCFLGDNDHVIP-ZQAWARHGSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 542.57, ALogP 5.02, HBA 5, HBD 5, PSA 136.46, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(CCc3c(C)[nH]c4cc(Cl)cc(Cl)c34)nn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC3=O)NC1=O
InChIKey: XOTKXYGOUPEBNM-UGNSJOSMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRas G12V mutant (unknown origin) assessed as apparent dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 2435.67
Compound (SMILES): CC(C)Oc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: FUFJXODRNRQIRI-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 355.42, ALogP 2.91, HBA 6, HBD 2, PSA 63.48, QED 0.74
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: HTVQOZZHQZNOCV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 402.43, ALogP 4.23, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCCC2)n1
InChIKey: JEVPDCLYQINPOZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): CC1(C)c2cc(C3CCNCC3)ccc2-n2c1nc(=O)c1c(Br)cccc12
InChIKey: DOBLWANSZZGRMU-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 424.34, ALogP 4.25, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): C[C@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: JYIGROMUIIMBNA-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)cc1Cl
InChIKey: GTVCPPIEOTTYPD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 516.41, ALogP 5.29, HBA 7, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(N)cc13
InChIKey: CYPHSPITDGFDMD-PVAVHDDUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by automated patch clamp method
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 256.39, ALogP 2.96, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)NCCSSCCNC(=O)CCCCCN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)CC(=O)NCc2ccccc2)cc1
InChIKey: GRFATHUZGBRATQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 967.32, ALogP 6.77, HBA 10, HBD 4, PSA 163.5, QED 0.03
Compound (SMILES): O=C(NCCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: OTGCLRMPVKEENO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 609.71, ALogP 4.05, HBA 7, HBD 2, PSA 115.7, QED 0.22
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5ccccc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: PPFHPNADLBXBTL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 551.64, ALogP 7, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C)c1
InChIKey: IJHDKFWTGBCIIJ-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 493.6, ALogP 3.43, HBA 11, HBD 2, PSA 132.51, QED 0.36
Compound (SMILES): COC[C@@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: JBLQNFBXKOAIHG-JTDSTZFVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 562.67, ALogP 1.81, HBA 11, HBD 2, PSA 144.75, QED 0.4
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCOc2cnccc21
InChIKey: QGNONZIYXCSRLT-WCQYABFASA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.33, ALogP 1.97, HBA 4, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NNJNXBHWTXMESK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 559.65, ALogP 2.02, HBA 7, HBD 3, PSA 137.97, QED 0.39
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(C)=O)c3)c2n1
InChIKey: KLBZXZHJVMUJOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (804 to end residues) extracted from baculovirus infected in Sf9 cells using IGF1Rtide as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.46, ALogP 3.8, HBA 8, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): Cc1c(N)cccc1-c1cn(CC(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: CAGUCXMQZYVYGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 453.5, ALogP 3.51, HBA 6, HBD 4, PSA 133.17, QED 0.2
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: KURUKMUQAKCFAT-FSEITFBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 789.02, ALogP 2.09, HBA 8, HBD 7, PSA 181.39, QED 0.07
Compound (SMILES): O=C1CO[C@@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@@H]2N1
InChIKey: YUPLWIRVNVZRHU-ZWKOTPCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Cl)c1
InChIKey: LLXHFAIHLXBXRE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 405.88, ALogP 3.66, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc(N5CCOCC5)cc4)c3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIKey: VAHXIBREKQHVCM-VSPYUBNUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.67, ALogP 4.85, HBA 6, HBD 1, PSA 66.51, QED 0.39
Compound (SMILES): COc1cc(N2CCOCC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: HGSJQOUQNLIDFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 589.64, ALogP 5.01, HBA 11, HBD 2, PSA 115.66, QED 0.32
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: RVQUYXMISPBXLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 478.51, ALogP 1.95, HBA 11, HBD 3, PSA 157.45, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: QLOAPWNDBQNOBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O
InChIKey: SQZJPKWMHJKIHM-NVMNQCDNSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of male Wistar rat kidney ALR1 using D-glucuronate as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.43, ALogP 3.95, HBA 5, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)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@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: OHIMGLKCEWLSMR-YWZRCOBZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 4069.81
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(SC)c2)n1
InChIKey: YMXCNFLORBZZGY-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.47, ALogP 3.16, HBA 6, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): CC(=O)c1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c2ccccc2c1O
InChIKey: PTCDLHKDFKRKDE-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 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 414.4, ALogP 1.96, HBA 7, HBD 3, PSA 150.73, QED 0.54
Compound (SMILES): COc1c(F)cc(F)c(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: GLSPGPPABQAUBX-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: BHKRJHBZTHJFOE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 393.42, ALogP 3.56, HBA 6, HBD 1, PSA 77.85, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(OCCCCC(=O)NO)cc1
InChIKey: JASCLFOJVCVZHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 468.56, ALogP 5.42, HBA 6, HBD 3, PSA 113.3, QED 0.14
Compound (SMILES): CC(C)C[C@H]1CN=C2C=C3N(CCN4CCOCC4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: MQVJOODYCHCBKR-AWCRTANDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.76, ALogP 3.55, HBA 8, HBD 2, PSA 75.01, QED 0.49
Compound (SMILES): CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2
InChIKey: ARWDQXDFSDCWFF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14 receptor (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 30 mins in presence of UDPG by Camp-Glo kit assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 487.52, ALogP 2.71, HBA 7, HBD 1, PSA 121.78, QED 0.47
Compound (SMILES): CN1CCN(CCCNc2cc(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccn2)CC1
InChIKey: CIIURGIXQBUWPO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human A549 cells assessed as reduction in TGF-beta1 induced SMAD2 phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.97, ALogP 4.12, HBA 7, HBD 2, PSA 69.21, QED 0.49
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: XZXVXFMVRHAVKZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 731.74, ALogP 1.5, HBA 11, HBD 6, PSA 213.37, QED 0.07
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)c(F)c1
InChIKey: RWKBNYWTCZHCLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)CC1
InChIKey: YLBWAIKWYYLMEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 2.8, HBA 5, HBD 1, PSA 79.6, QED 0.53
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nnc(-c2ccc(C)s2)s1
InChIKey: YGSSQARYBAPPNB-CABCVRRESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF-Ni assessed as enzyme activity incubated for 30 min by fluorescamine method
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.58, ALogP 3.89, HBA 7, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: FQLLNWUUMBPODU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(C#N)cc3)c2=O)cccc1C(F)(F)F
InChIKey: JASRXKDVFJBGQY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.35, ALogP 2.94, HBA 6, HBD 1, PSA 105.09, QED 0.69
Compound (SMILES): O=C(O)c1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIKey: NEMIZGSNLCIDMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 351.77, ALogP 3.76, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): Cc1cc(Nc2nn(C)c3ccccc23)cc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: GIVDTILPABNHCN-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 74.94 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.59, ALogP 5.34, HBA 7, HBD 2, PSA 78.32, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4ccc(Cl)c(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: FWFBXBFMEMPSSC-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.42, ALogP 6.3, HBA 5, HBD 2, PSA 75.18, QED 0.26
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(N)c3)c2n1
InChIKey: RWGKWWDGUOYTOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (804 to end residues) extracted from baculovirus infected in Sf9 cells using IGF1Rtide as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 352.42, ALogP 3.43, HBA 8, HBD 2, PSA 90.88, QED 0.55
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12
InChIKey: VXEJIMFZIVVCFP-SFTDATJTSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 504.64, ALogP 3.68, HBA 9, HBD 4, PSA 119.48, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(F)ccc1F)Nc1ccc2[nH]ccc2c1
InChIKey: BHLGWZDDJJIHCL-LZCJLJQNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): O=CN(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCCc2c[nH]c3ccccc23)CCNC1
InChIKey: CRXFLJXLRUDZJC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.62, ALogP 0.84, HBA 8, HBD 5, PSA 155.58, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: VOSWEYLAIRODGH-ROUUACIJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate assessed as inhibition constant
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 566.69, ALogP -0.38, HBA 7, HBD 9, PSA 233.78, QED 0.05
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccc(C(=O)NO)cc1)C2=O
InChIKey: CDIDAYQRYQAEHG-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: YGLDWIKNZPNJIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (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 371.39, ALogP 3.12, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: VIQAAPJVSOWKQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): COc1ccc(CN2C(=O)C(Nc3ccc(OC)cc3)=C(c3ccccc3)C2=O)cc1
InChIKey: FOSLFIJZVZGBMG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 414.46, ALogP 4.1, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COC(=O)Nc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YFHATQYUIYNDFC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.51, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: JYIGROMUIIMBNA-MRXNPFEDSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(OCc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: NGEJRPQABOKMJC-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 569.08, ALogP 5.26, HBA 9, HBD 1, PSA 98.94, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OMUUKGWTQDPWNT-LUTDPYGZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTPN1 (unknown origin) assessed as equilibrium dissociation constant (Kd) by Bio-Layer Interferometric analysis
Measurement: Kd = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1777.14
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: GOVVZFKAQHMQGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 691.71, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)ccc2N1
InChIKey: PAFWZJVUQHRYPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.48, ALogP 3.69, HBA 5, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccc(F)nc1
InChIKey: RAKWSSUVRPXHIJ-GEWRUKCFSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.56, ALogP 5.54, HBA 4, HBD 4, PSA 115.98, QED 0.19
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: NVMSPQJFCGQPIS-RDGATRHJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UHTBXBRYOKJTAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 261.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 501.64, ALogP 4.73, HBA 8, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccc(Cl)cc32)cc1
InChIKey: XFSIEGFRKMPLDY-SLMZUGIISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]-cyclopamine from SMO receptor (unknown origin) expressed in HEK293T cell membranes measured after 4 hrs by liquid scintillation spectrometry.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.79, ALogP 4.24, HBA 5, HBD 3, PSA 111.1, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)c(O)c1
InChIKey: ZJGAYQHOXNEXHA-YDZHTSKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 386.48, ALogP 4.72, HBA 4, HBD 3, PSA 69.54, QED 0.21
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4cnc[nH]4)ccn23)n1
InChIKey: QQYHHSJIQPTHOR-YOEHRIQHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 377.43, ALogP 2.9, HBA 6, HBD 3, PSA 82.93, QED 0.51
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(C3CCCC3)CC2)CC1
InChIKey: PGUXQLFNCJISAG-JKIUYZKVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 470.06, ALogP 5.71, HBA 6, HBD 3, PSA 73.31, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: JRKFTHNRWXQEOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 674.71, ALogP 5.35, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnc5cnn(C(C)C)c5c4)n3)cc2F)CC1
InChIKey: LGEMUEDLVOKLKH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition human recombinant FLT3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.55, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)C2=COc3ccc(Cl)cc3C=C2)n1
InChIKey: AJOMSZYPGQITBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human PC-3 cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.81, ALogP 3.25, HBA 6, HBD 1, PSA 81.18, QED 0.9
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: KNYRCRXBFODRNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of CP55940 ligand by HitHunter assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 830.87, ALogP 8.86, HBA 7, HBD 3, PSA 126.7, QED 0.07
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ccnc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FEEKZAGUABADGF-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 by fluorometric helicase assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 689.7, ALogP 4.06, HBA 10, HBD 2, PSA 142.75, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (142 to 552 residues)(unknown origin)
Measurement: IC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCCc3ccccc3)cc2C)n1
InChIKey: CWWCYLSLJZUNDH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 323.4, ALogP 2.48, HBA 5, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NCC1=O
InChIKey: HZFIRSRCDDLFDY-CCIATVQDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GppNHp bound KRas (unknown origin) assessed as dissociation constant by fluorescence anisotropy assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1702.94
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: JMGGLUIDSKIQTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 485.54, ALogP 1.78, HBA 7, HBD 3, PSA 126.53, QED 0.51
Compound (SMILES): c1ccc(COc2ccc3ccccc3c2CCC2CCNCC2)cc1
InChIKey: RSRMOOHUAYGBBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 90230 nM (pChEMBL 4.039999961853027)
Descriptors: MW 345.49, ALogP 5.35, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: OKKVMFLCHNASBK-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (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 = 14.12 nM (pChEMBL 7.849999904632568)
Descriptors: MW 572.6, ALogP 3.89, HBA 10, HBD 1, PSA 128.66, QED 0.26
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VKKJIDLLLMIHFK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 3.71, HBA 4, HBD 0, PSA 66.69, QED 0.53
Compound (SMILES): CNC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: PRMULAWYZXPOTC-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.08, ALogP 3.68, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)CNC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: BDWRBHRBVYRWAP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.47, ALogP 8.16, HBA 4, HBD 1, PSA 64.36, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CC2)cc1
InChIKey: MWKMJIONZLLNQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 554.65, ALogP 1.49, HBA 8, HBD 2, PSA 120.98, QED 0.49
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: KFLXOIAAESNRHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17650 nM (pChEMBL 4.75)
Descriptors: MW 315.29, ALogP 2.33, HBA 5, HBD 4, PSA 142.88, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Activation of PTP1B (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccncc3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: ZAQAOLAMDRZDEG-VWLOTQADSA-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DBQROYZGDIJRCV-BZSNNMDCSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant das TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 594.72, ALogP -1.02, HBA 9, HBD 7, PSA 239.32, QED 0.05