lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(NC(=S)NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: WJJBVVABDFZQLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.04, ALogP 5.14, HBA 7, HBD 2, PSA 98.66, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(C#N)c4)n3)cc2C(F)(F)F)CC1
InChIKey: BGJRDIYMVFGUSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): CC1(C)CNCc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)ccc21
InChIKey: ALMVORCDEJHPLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.37, ALogP 5.21, HBA 6, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): CC(C)n1nc(-c2nnc(CC3CCN(C4CCCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: WNMLTKNUFUDOPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 4.86, HBA 6, HBD 0, PSA 59.98, QED 0.62
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccc(OC)cc3c2c1COC
InChIKey: BYMDBFGHCDTBMT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 314.34, ALogP 3.05, HBA 5, HBD 1, PSA 73.44, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1Cl)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FIUNUJMCHFAOKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.85, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCCC2)cc1OC
InChIKey: RIWQFSUTINCTLM-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 < 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 413.57, ALogP 3.14, HBA 7, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: LRMNSTSNSCJHGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Induction of degradation of EZH2 in human EOL1 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 914.04, ALogP 3.07, HBA 14, HBD 5, PSA 233.06, QED 0.07
Compound (SMILES): CC(C)(O)[C@]12C[C@@](NC(=O)c3cnc4nc(C5CC5)ccc4c3)(C1)C2
InChIKey: GAWFSJNIIHABGM-MXVIHJGJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.42, ALogP 2.93, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1OC(=O)c1ccc(C)cc1
InChIKey: WPGBZPXHPHENGG-FNVBVLSVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of His6-tagged recombinant human c-Met (974 to end residues) using 5FAM-KKK-SPGEYVNIGFG-NH2 as substrate in presence of ATP incubated for 60 mins by AiphaQuest assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 338.49, ALogP 6.32, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): O=C(Nc1cccc(-n2cc(CNc3ccc(N4CC(O)C4)c(C(=O)N4CCCCC4)c3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: YVNLBZDKGHSKPK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 587.63, ALogP 4.22, HBA 8, HBD 3, PSA 115.62, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2ccccc2)cc1)c1ccc2c(c1)OCCO2
InChIKey: AOFZRVBRUBSSGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 514.65, ALogP 3.94, HBA 7, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): Cc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2-c2cccc(C(C)(C)O)n2)c1
InChIKey: JAWYXFZJQSZEGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.67, ALogP 4, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)CCCC1=C(CCCC(=O)NCCCN(CCCC)CCCC)C(=O)c2c(O)cccc2C1=O
InChIKey: NXUOHDSXCMCQGH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 682.99, ALogP 7.23, HBA 7, HBD 3, PSA 119.05, QED 0.08
Compound (SMILES): C[C@H](C(=O)N[C@@H]1CCc2ccccc2[C@H]1S(C)(=O)=O)c1ccc(F)cc1
InChIKey: RATGRRGMMDHMRX-MJXNMMHHSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.47, ALogP 3.15, HBA 3, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): COc1ccccc1-c1c(C)c(O)c(O)c(C=O)c1COCc1ccccc1
InChIKey: YHCHBFNOVGDBFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.42, ALogP 4.61, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): CN1CCC(C(=O)Nc2cc(-c3ccc4ncn(Cc5ccccc5)c4c3)[nH]n2)CC1
InChIKey: NGPHTLGERHHRNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 397.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.51, ALogP 3.76, HBA 5, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: AUOVBBVTQPSPNK-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.48, ALogP 4.74, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(NC(=O)C3=C(C)N(C)c4nnnn4C3)cc12
InChIKey: FGLFBHIWPADJJB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 1.65, HBA 8, HBD 3, PSA 133.72, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(C)o1)C2=O
InChIKey: IEJAVDWNSNDMRX-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 254.28, ALogP 3.42, HBA 3, HBD 0, PSA 39.44, QED 0.77
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(-c4cc5ccccc5o4)c3)CC1=O)C2=O
InChIKey: AGLNRYYTWNTFOQ-UEHMVRIRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 794.78, ALogP 6.74, HBA 6, HBD 3, PSA 123.99, QED 0.18
Compound (SMILES): CC(C)(C)c1nc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)nc2n1CCO
InChIKey: YGDMKORIUQLTIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-p110alpha (unknown origin) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 420.52, ALogP 3.1, HBA 7, HBD 2, PSA 92.09, QED 0.53
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(OCC(F)(F)F)ccc3c2)CC1
InChIKey: LPPRCJPNXIMGPZ-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.42, ALogP 3.63, HBA 5, HBD 2, PSA 84.34, QED 0.79
Compound (SMILES): N#CCn1c2ccc(O)cc2c2c3c(n4cccc4c21)C(=O)NC3=O
InChIKey: PHEXTCXTBBPBOL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.3, ALogP 2.16, HBA 6, HBD 2, PSA 99.53, QED 0.52
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1nc(C)c(Cc2ccc(C#N)cc2)s1
InChIKey: LMYUCETZDJEXLZ-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.6, ALogP 3.95, HBA 6, HBD 2, PSA 104.11, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccn4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: PXNRZULCLWXHNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 471.56, ALogP 5.29, HBA 8, HBD 1, PSA 81.63, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)COc2cccc3ccccc23)CSC1(C)C
InChIKey: UFSMRNQSQSGJII-QYRZKEDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 691.85, ALogP 2.26, HBA 8, HBD 5, PSA 180.16, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1
InChIKey: VOVITHMCNDEBJU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at EGFP-tagged human AhR transfected in HEK293 cells assessed as induction of nuclear translocation incubated for 45 mins by fluorescence based assay
Measurement: EC50 = 0.304 nM (pChEMBL 9.520000457763672)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccc(Cl)cc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: DVUOCXIPAMTFSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.02, ALogP 6.55, HBA 7, HBD 1, PSA 68.74, QED 0.29
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)Oc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)cc1
InChIKey: QBKBRUBDQMSMFO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human CNE-2 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 488.53, ALogP 3.82, HBA 9, HBD 1, PSA 128.62, QED 0.22
Compound (SMILES): Cn1cccc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c(Br)n1C
InChIKey: JTXKGAOLVQSFSM-PMKPFYNHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 650.38, ALogP 1.43, HBA 9, HBD 6, PSA 173.17, QED 0.23
Compound (SMILES): c1ccc2cc(-c3nccc4c3[nH]c3ccccc34)ccc2c1
InChIKey: RBKLIRZVPLFTIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin) assessed as inhibition constant
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.36, ALogP 5.54, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: WOUIUPOUHCQHIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 557.56, ALogP 7.53, HBA 6, HBD 1, PSA 82.45, QED 0.18
Compound (SMILES): CC(C)CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: FQBZEOWHXGKDMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.57, ALogP 4.29, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RVYSZXUYAFULDH-XPKDYZQCSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to PCSK9 (unknown origin)
Measurement: Kd = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 2772.08
Compound (SMILES): O=C(Nc1cnccc1-c1cccc(F)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: UKJBRABNGKKEQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: IFMJSYQQPWJQEL-AHNRHFCJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 3370.87
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
InChIKey: BDARZHMPJRWQLB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 470.98, ALogP 5.05, HBA 4, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): COc1ccc2c(=O)cc(-n3ccc4ccccc43)oc2c1
InChIKey: BEZPINNYPARESR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate preincubated for 10 mins followed by enzyme addition and measured after 20 mins by fluorescent microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.31, ALogP 3.75, HBA 4, HBD 0, PSA 44.37, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1OC
InChIKey: ZXGKYKCGVKMAQK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 304.25, ALogP 2.08, HBA 7, HBD 3, PSA 109.36, QED 0.49
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccc(C)cc2COc2ccccc2CNC(=N)NC1=O
InChIKey: TZJLMCIAZKMGJN-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 578.76, ALogP 4.35, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): O=C(CNC(=O)Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DOZYFCIIJWGMOW-HNNXBMFYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 420.26, ALogP 2.38, HBA 3, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): CCCCCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: AIHOFXSSJFKUCR-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: EC50 = 73260 nM (pChEMBL 4.130000114440918)
Descriptors: MW 376.91, ALogP 3.85, HBA 4, HBD 3, PSA 109.49, QED 0.51
Compound (SMILES): CCC#CCOc1ccc2cc(C(O)(c3ccc(Cl)cc3)c3cccnc3)oc2c1
InChIKey: OONMITJWGNMEBT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 417.89, ALogP 5.56, HBA 4, HBD 1, PSA 55.49, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2O[C@@H](C)C/C=C\[C@H]3c2ccccc2)cc1
InChIKey: QASNVFRJXGIQNZ-JKZIFQNUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.64, ALogP 7.35, HBA 5, HBD 3, PSA 104.82, QED 0.2
Compound (SMILES): NCCCCOc1ccc2c(c1)C1Nc3ccc(Br)cc3C1CC(=O)N2
InChIKey: KXZJFKBQRMFGSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Inhibition of recombinant recombinant rat GSK3beta using GS-1 peptide as substrate in presence of [gamma-32P]ATP measured after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.32, ALogP 4.16, HBA 4, HBD 3, PSA 76.38, QED 0.64
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: OEILHFLXSQZBDT-LSTHTHJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from KOR receptor (unknown origin) assessed as inhibition constant in presence of D-Ala-N-MePhe-Gly-ol-enkephalin and D-Ala-DLeu-enkephalin
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 298.47, ALogP 3.31, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: JOJIAFNBGYLQEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cc(C)cc(C)c2)s1
InChIKey: AKQIVJSFUXSSPW-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.55, ALogP 4.11, HBA 8, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1
InChIKey: GFJFERGOWWZANQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 432.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 659.83, ALogP 3.74, HBA 11, HBD 1, PSA 128.28, QED 0.17
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: SKIMPVLHYLMHEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 661.52, ALogP 5.95, HBA 8, HBD 2, PSA 142.61, QED 0.19
Compound (SMILES): Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn2c1
InChIKey: HIVDAZHBOHYAOK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 282.34, ALogP 2.83, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: USUQEQDQGRJVMJ-OHQYCOGBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1464.67
Compound (SMILES): COc1cccc(CNc2cc(=O)[nH]c3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: RNPDCLIIMOYEBV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.43, ALogP 4.42, HBA 5, HBD 2, PSA 80.15, QED 0.54
Compound (SMILES): Cl.O=C(c1ccc(Nc2nccc(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1
InChIKey: VRGGMNJXUOVPIG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.5, ALogP 2.94, HBA 8, HBD 2, PSA 95.93, QED 0.53
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: WBHILSPRBDBBDX-ZNOUKXQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 466.71, ALogP 5.23, HBA 4, HBD 1, PSA 35.94, QED 0.58
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccsc3)c(CC(=O)O)n2C1
InChIKey: UGWCZUSDBVTXHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.47, ALogP 5.09, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: DIAOIIATWHWCJY-LCJMHDQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 937.14, ALogP -2.01, HBA 12, HBD 14, PSA 384.58, QED 0.02
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3ccccc23)c(F)c1
InChIKey: ZPBMYBYEPYEYRA-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.47, ALogP 4.88, HBA 3, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): O=C(CCCCCn1cc(-c2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2)nn1)NO
InChIKey: NIGXIHUCIANGDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 514.36, ALogP 4.6, HBA 8, HBD 3, PSA 117.85, QED 0.17
Compound (SMILES): C#CCO[C@@H]1[C@H](C)[C@@H](COS(=O)(=O)C=C)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21
InChIKey: IWODHENDABKBRB-OYSWKTHDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin) phosphorylation at Tyr416/419 residues incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 483.55, ALogP 2.43, HBA 10, HBD 1, PSA 131.45, QED 0.38
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@@H](CCCCN[C@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@H](C)O)[C@H](C)O)C(N)=O
InChIKey: GBNHYPSHRYPZFT-PWYZCTJBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 = 25.45 nM (pChEMBL 7.590000152587891)
Descriptors: MW 2877.35
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1CN1CCN(c2ccccc2)CC1
InChIKey: FARUCCZQJHBFSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R assessed as inhibition constant
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.45, ALogP 3.81, HBA 4, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1Cl)c1ccnc(NC(=O)C2CC2)c1
InChIKey: SSTMOSQZONYWBG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 427.29, ALogP 5.05, HBA 4, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCN(C(=O)C3CC3)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: YYUJBMQYZFCALO-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 619.78, ALogP 3.78, HBA 7, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): OC(CN1CCc2ccccc2C1)Cn1cc(-c2cccc(NC3CCC3)c2)nn1
InChIKey: TWSZIJWRHOTZPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.53, ALogP 3.33, HBA 6, HBD 2, PSA 66.21, QED 0.63
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C)C(C)C
InChIKey: SKKWOJGSBZEZTL-AVGNSLFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 371.24
Compound (SMILES): CCCCn1c2cc(OCc3ccc(F)cc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.[Br-]
InChIKey: JGWBVGJOVYUQAZ-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 453.58, ALogP 6.96, HBA 2, HBD 0, PSA 18.04, QED 0.23
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1C
InChIKey: SOYOJIUVBVGFJN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 632.81, ALogP 4.76, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): CCOc1ccc(-n2cc(C#N)c3ncnc(N4CCN(Cc5ccccc5)CC4)c32)cc1
InChIKey: OGPQJQXTBPOZLW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 438.54, ALogP 4.01, HBA 7, HBD 0, PSA 70.21, QED 0.45
Compound (SMILES): O=C(c1cccc(-c2ccccc2F)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: LDKNWKJPIJFDJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP 2.97, HBA 6, HBD 1, PSA 79.84, QED 0.52
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: PXZYDVZTTJWWQH-YYADALCUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 411.49, ALogP 5.15, HBA 6, HBD 1, PSA 69.95, QED 0.47
Compound (SMILES): CC[C@H](C)Cc1nc2c(N)nc3ccccc3c2s1
InChIKey: BASXVIHNZRUZNQ-VIFPVBQESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 271.39, ALogP 4.02, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): NC(=O)[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: OPCMSAHNRSZNML-IZJRFANQSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 279.26, ALogP -2.53, HBA 6, HBD 6, PSA 157.12, QED 0.36
Compound (SMILES): CC1(C(CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCCC1
InChIKey: BIROWKZMLHURCA-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 415.44, ALogP 4.52, HBA 5, HBD 3, PSA 103.79, QED 0.55
Compound (SMILES): CCCc1nc2c(NS(C)(=O)=O)nc3ccccc3c2s1
InChIKey: HJBBOVVGQSRSQX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 321.43, ALogP 3.17, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CCc1nncn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1C
InChIKey: QXBCXKURLUXELH-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.49, ALogP 3.53, HBA 9, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2C(F)(F)F)C[C@H](C)N1
InChIKey: SJZRVAVYULJDDT-GASCZTMLSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 563.41, ALogP 6.04, HBA 7, HBD 2, PSA 75.08, QED 0.32
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCc1ccc2ccccc2c1
InChIKey: PLHYVMRZZZJNDB-MRXNPFEDSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.36, ALogP 1.75, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(OC)c(OC)c4)nn32)CC1
InChIKey: OOQZZMMAJFGPIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.54, ALogP 2.46, HBA 8, HBD 2, PSA 120.94, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)OCCO1)C(C)(C)CCC2(C)C
InChIKey: IDVFJUSYLBAGDL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin)
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.51, ALogP 5.29, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): c1cn(Cc2ccc(Nc3nc(-c4nccs4)cs3)cc2)cn1
InChIKey: FCMDCMRHZDEBSC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 4.964 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.45, ALogP 4.26, HBA 7, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=c1cc(/C=C/c2cc(=O)c(O)co2)occ1O
InChIKey: JPZPSTQFAWTJMZ-OWOJBTEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.19, ALogP 1.17, HBA 6, HBD 2, PSA 100.88, QED 0.83
Compound (SMILES): Cc1onc(-c2ccccc2)c1COCCCCCNC(=O)[C@@H](C)S
InChIKey: SXOJHTOVXGQVDN-OAHLLOKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.5, ALogP 3.77, HBA 5, HBD 2, PSA 64.36, QED 0.5
Compound (SMILES): C#CCOc1ccccc1-c1csc(-c2csc(Nc3cccc(F)c3)n2)n1
InChIKey: ACQHWRINVFGEAM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 22.19 nM (pChEMBL 7.650000095367432)
Descriptors: MW 407.5, ALogP 5.83, HBA 6, HBD 1, PSA 47.04, QED 0.41
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccccc6Cl)c5c4)[nH]n3)cc2)CC1
InChIKey: WKYGJPBLEAZGJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 540.07, ALogP 5.89, HBA 6, HBD 3, PSA 90.87, QED 0.24
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: DNBLZRUMMGYSLS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccccc3)cc12
InChIKey: KKBGYWVRNJAUGP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.54, ALogP 4.08, HBA 7, HBD 2, PSA 77.38, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Nc2ccccc2)=CC1=O
InChIKey: PLIKHONTTKPNNQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 259.26, ALogP 1.64, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1Br)C(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc3ccccc23)CC1
InChIKey: PPUXAPNMYZRJKB-ZPGRZCPFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 766.74, ALogP 4.81, HBA 5, HBD 3, PSA 127.92, QED 0.12
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
InChIKey: YUKZMFUVSSRXAN-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 434.54, ALogP 4.02, HBA 6, HBD 2, PSA 109.5, QED 0.55
Compound (SMILES): C[C@@H](Nc1ncnc2c1cc(C1CCNCC1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: BIIIGIBTCWPTIL-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 446.48, ALogP 3.57, HBA 7, HBD 3, PSA 97.86, QED 0.53
Compound (SMILES): CCC(C)n1c(=O)c(OC)nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: FOEPNDXQVKNLGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.5, ALogP 1, HBA 9, HBD 1, PSA 119.31, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3cccs3)S(=O)(=O)c3cccs3)ccc21
InChIKey: PSYTUNZMUBFHEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.66, ALogP 4.58, HBA 8, HBD 0, PSA 104.97, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: FMUARSILENPDKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 422.57, ALogP 5.64, HBA 5, HBD 1, PSA 54.7, QED 0.29
Compound (SMILES): CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2ccc3[nH]c(=O)c(C)nc3c2)c1
InChIKey: YJCQBWZRYQGDEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.5, ALogP 4.9, HBA 5, HBD 1, PSA 89.12, QED 0.43
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCC3CCOCC3)c2n1
InChIKey: UCGOTXBFWANUCS-ZDUSSCGKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.49, ALogP 2.87, HBA 7, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): N=C(N)NCCP(=O)(O)CP(=O)(O)O
InChIKey: MNWZTJZEYHDOIP-UHFFFAOYSA-N
Target: Isopentenyl-diphosphate Delta-isomerase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: Q46822
Assay: Binding affinity to Escherichia coli IPP isomerase assessed as inhibition constant
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.11, ALogP -1.12, HBA 3, HBD 6, PSA 156.73, QED 0.2
Compound (SMILES): O=C1c2cccc(-c3cccnc3)c2CN1Cc1ccccc1
InChIKey: FCTBWDNCABWLKI-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 300.36, ALogP 3.9, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccccc3C(C)(C)C)c2C)c1
InChIKey: VTTAHBDGCKLNOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 394.48, ALogP 4.14, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccccc1
InChIKey: FMYXSWJEOXUWRT-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.39, ALogP 3.37, HBA 2, HBD 1, PSA 49.57, QED 0.92