lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: RDCRJUXROXVLKC-QYDYLWNGSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 710.89, ALogP 3.9, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): CN(CCN(C)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)CCC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: JQNBHIDGTPRYPY-KQXPBRHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 890.05, ALogP 0.95, HBA 11, HBD 5, PSA 243.81, QED 0.12
Compound (SMILES): Nc1nc(N2CCC3(CCc4ccccc4[C@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIKey: DHPXXNIPZLEBEO-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.03, ALogP 4.07, HBA 8, HBD 3, PSA 119.97, QED 0.53
Compound (SMILES): CSC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: UGCKLUYOBRNBBA-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 548.71, ALogP 2.83, HBA 7, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2
InChIKey: VCKNXOKKMBZEHV-ZRUFSTJUSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 253.3, ALogP 0.92, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C(F)F)c(=O)c3cc2F)c1=O
InChIKey: QOLSWSBEDJJWIF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 0.528 nM (pChEMBL 9.279999732971191)
Descriptors: MW 472.47, ALogP 4.05, HBA 7, HBD 1, PSA 82.05, QED 0.46
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: VTKYIOVWBAZBHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 573.64, ALogP 7.28, HBA 6, HBD 4, PSA 118.37, QED 0.1
Compound (SMILES): Clc1ncccc1COCC1Cc2cn3ncnc(-c4cnn(C5CCNCC5)c4)c3c2C1
InChIKey: FCMCZJABWMPJSQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 463.97, ALogP 3.5, HBA 8, HBD 1, PSA 82.16, QED 0.44
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCn4ccnc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: RVJMQTIAZXLYLR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 15010 nM (pChEMBL 4.820000171661377)
Descriptors: MW 534.62, ALogP 4.47, HBA 8, HBD 1, PSA 95.97, QED 0.2
Compound (SMILES): O=c1ccc2ccc(OC[C@@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: BTJWOOACVZLWTR-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 385.46, ALogP 4.99, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(F)cc2)N(c2ccccc2)C1c1ccc(F)cc1
InChIKey: WLDRMSCXKLUZKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510.58, ALogP 7.59, HBA 4, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NC(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OKPKLHOBUDBRRD-XDFJSJKPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 628.81, ALogP 6.28, HBA 6, HBD 3, PSA 112.76, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: QMVPZFWFYHHDRL-OYYXRSNLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.57, ALogP 5.26, HBA 7, HBD 0, PSA 85.27, QED 0.15
Compound (SMILES): N#Cc1cccc(OCC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)c1
InChIKey: GPDXJLJVTIQKFG-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 17450 nM (pChEMBL 4.760000228881836)
Descriptors: MW 430.46, ALogP 3.33, HBA 5, HBD 2, PSA 108.65, QED 0.51
Compound (SMILES): O=C(COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCC(=O)N[C@@H](CCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: JNFVWKDWABJSIY-OVDDLZOASA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)pentanamido)ethyl)amino)-3-oxopropyl)amino)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 995.81
Compound (SMILES): Cn1cc(Nc2nc(NC3CCCCC3N)c(F)c3cn[nH]c(=O)c23)cn1
InChIKey: KIEVUSAUPNUFIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.41, ALogP 1.62, HBA 8, HBD 4, PSA 126.54, QED 0.55
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CNCC3)ncc1Cl
InChIKey: AKBLFCHEFXTDBF-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.95, ALogP 4.23, HBA 6, HBD 4, PSA 90.97, QED 0.48
Compound (SMILES): CC1CC(c2cccc(-c3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cc4[nH]3)c2)(c2nncn2C)C1
InChIKey: ZRXOEGMBVWGSAQ-VURWPYGMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 522.62, ALogP 6.33, HBA 5, HBD 1, PSA 62.63, QED 0.33
Compound (SMILES): Nc1cc(NCC(=O)Nc2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: MYEWAJSFFIIKCW-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production at 20 uM incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 328.27, ALogP 2.87, HBA 4, HBD 3, PSA 80.04, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)NCCC#N)cc4)sc3c2)CC1
InChIKey: PEYNAESDUKZWNU-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 584.72, ALogP 3.79, HBA 9, HBD 2, PSA 144.73, QED 0.38
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(CC(=O)OCC)C1=O
InChIKey: DDGDWMYFDXSZIH-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.24, ALogP -1.1, HBA 7, HBD 0, PSA 110.29, QED 0.35
Compound (SMILES): COc1cc(F)ccc1C(=O)Oc1cncc(Cl)c1
InChIKey: ZGMWMYXMHAWZHS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.67, ALogP 3.1, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): N#CNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: PWQIZMWWEMCYDD-NXHRWCDGSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.28, ALogP 3.81, HBA 5, HBD 2, PSA 104.11, QED 0.57
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(-c2nnn[nH]2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: OYMZISHHOFXQQY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 62580 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.36, ALogP 3.17, HBA 6, HBD 2, PSA 109.86, QED 0.59
Compound (SMILES): CNC(=O)c1ccc2c(n1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: GSLVORNGHYNSGW-BXHXUVEDSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.28, ALogP 3.35, HBA 5, HBD 2, PSA 93.21, QED 0.79
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc2c1F
InChIKey: ZRAVPIZILHDOJY-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 453.52, ALogP 2.72, HBA 8, HBD 4, PSA 121.19, QED 0.47
Compound (SMILES): O=c1n(CC(F)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: ZELSLUZQZDPUCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.48, ALogP 3.19, HBA 6, HBD 0, PSA 51.77, QED 0.58
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccccc1
InChIKey: FDIDULRBGBSTBR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP 2.94, HBA 6, HBD 1, PSA 90.29, QED 0.49
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-YBLDIBISSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(Cc3ccccc3OC)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CYWHNVWPQLLWQJ-OMBCEYFDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 748.97, ALogP 8.2, HBA 7, HBD 2, PSA 113.2, QED 0.15
Compound (SMILES): CCOc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OC
InChIKey: AXOXOIYBVUEPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 448.48, ALogP 3.4, HBA 8, HBD 2, PSA 111.9, QED 0.38
Compound (SMILES): CC(C)CNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: ZRFAPMQCDMISHF-PAVFIEEWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.38, ALogP 4.99, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)C(=O)N2
InChIKey: KHIMCTDMTIPYEN-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.83, ALogP 2.57, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)CC(F)(F)F)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: XNMJTYYHMYGYEQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 829.36, ALogP 9.23, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C(=O)NCC5CC5)nn(C)c4Cn4cc(CCNC(=O)OC(C)(C)C)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: PHWKCTRGCSDJAH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 807.39, ALogP 8.76, HBA 8, HBD 4, PSA 152.5, QED 0.08
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1ncccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: SYTDKDNZPVIALG-IJOGZLALSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 426.43, ALogP 4.91, HBA 6, HBD 3, PSA 124.24, QED 0.38
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: BWUQVNFYRILALP-LSVUDHJXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 31220 nM (pChEMBL 4.510000228881836)
Descriptors: MW 453.5, ALogP 5.47, HBA 6, HBD 2, PSA 100.35, QED 0.29
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: WKHOSOXYYILGOG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 551.69, ALogP 5.06, HBA 7, HBD 1, PSA 81.39, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: QNQHOQXJWVDEOK-ISLYRVAYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 334.36, ALogP 2.41, HBA 6, HBD 3, PSA 134.21, QED 0.58
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCCNC1)C2=O
InChIKey: MMSIHQRSTJAVNZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 245.28, ALogP 0.62, HBA 4, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: VYZKTQAFGPNQBW-SANMLTNESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.57, ALogP 3.31, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccc(Cl)cc1Cl
InChIKey: ISLQUJSOSCRTTP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 347, ALogP 4.37, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): O=c1[nH]ncc(N2CCn3c(C(OCc4ccccc4)c4ccc(F)cc4C(F)(F)F)cnc3C2)c1Cl
InChIKey: JUCVQEFMYRZTPG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.91, ALogP 5.1, HBA 6, HBD 1, PSA 76.04, QED 0.35
Compound (SMILES): CCCCCCOC(=O)N[C@H]1CCOC1=O
InChIKey: BNHINCWMJKHFKW-VIFPVBQESA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1-L assessed as reduction in HHQ level at 0.1 uM by LCMS/MS analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 229.28, ALogP 1.61, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1[N+](=O)[O-])CC(=O)N2
InChIKey: PDMTWPGSWBFGFN-LLVKDONJSA-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 whole cell manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.42, ALogP 2.66, HBA 7, HBD 2, PSA 127.22, QED 0.34
Compound (SMILES): C[C@H](c1cc(C(F)(F)F)c2nc(-c3cccc(CC4(c5nncn5C)COC4)c3)[nH]c2c1)N1CCC2(CC2)C1
InChIKey: DUVDLUFOIVKZJE-GOSISDBHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 536.6, ALogP 5.43, HBA 6, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): C#CCNc1ccccc1-c1cc(-c2ccc(OCCN3CCCCC3)cc2)nc(N)n1
InChIKey: FBUQBYVBIMRYOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.55, ALogP 4.3, HBA 6, HBD 2, PSA 76.3, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OCCCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: QGPDOQXNZPNNNT-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav1.2 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.6, ALogP 6.16, HBA 3, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ccc(C#N)cn3)CC1)C(=O)N2
InChIKey: PHHWIKDQAXYSQJ-MIRVZWSXSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.44, ALogP 2.91, HBA 5, HBD 2, PSA 104.11, QED 0.84
Compound (SMILES): Cc1ccccc1C1=C(c2cn(CCCn3cncc3C)c3ccccc23)C(=O)NC1=O
InChIKey: LMQUTWUNWRCOEM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCc4ccccc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: DTDLVDKCCKZCFW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 558.68, ALogP 6.21, HBA 6, HBD 1, PSA 78.15, QED 0.15
Compound (SMILES): COc1ccc2c(c1)[C@]1(C=C[C@H](N=C=S)C[C@H]1C(=O)OC(C)(C)C)C(=O)N2C(=O)OCc1ccccc1
InChIKey: MGTBQGASSXHDDJ-FGJOCGMUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 520.61, ALogP 5.01, HBA 8, HBD 0, PSA 94.5, QED 0.24
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3cc(F)c(F)cc3F)C(=O)NC2=O)c2ccccc21
InChIKey: BQNNIBMSGAPPAC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.45, ALogP 4.22, HBA 5, HBD 1, PSA 68.92, QED 0.34
Compound (SMILES): c1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cn1
InChIKey: RPNWWCNOVVPURT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.44, ALogP 4.5, HBA 8, HBD 1, PSA 76.48, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: CCCWBUURASCWHC-AWNIVKPZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.82, ALogP 5.63, HBA 2, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): c1cncc(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1
InChIKey: GXVXFNAQWFFVMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.53, ALogP 2.84, HBA 8, HBD 1, PSA 82.16, QED 0.51
Compound (SMILES): N#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)CCC2
InChIKey: SXMDDHKMAJBBQQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 279.3, ALogP 3.12, HBA 3, HBD 2, PSA 81.32, QED 0.88
Compound (SMILES): COC(c1ccccc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: PDEZQWPWGKSZMX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.83, ALogP 3.39, HBA 6, HBD 1, PSA 76.04, QED 0.67
Compound (SMILES): CC(C)(C)S(=O)(=O)NC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: HXFUGZBFLFXJSY-GUJKFWMDSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 526.44, ALogP 4.46, HBA 6, HBD 2, PSA 114.46, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccccc2)cc1
InChIKey: BRMZTVKOQXSVAI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 364.45, ALogP 3.72, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)ccn1
InChIKey: OBFGKGVKSXUOSR-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.83, ALogP 4.13, HBA 4, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)ccn1
InChIKey: YIZFXKHDHPLHEY-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 420.82, ALogP 5.15, HBA 4, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3C#N)CC1)C(=O)N2
InChIKey: PDVHNWSJDOACHC-MIRVZWSXSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.89, ALogP 3.57, HBA 5, HBD 2, PSA 104.11, QED 0.78
Compound (SMILES): CN1CN2CC[C@]34c5c6ccc(O)c5OC3C(=O)CC[C@]24C1C6
InChIKey: PJZRENNYRRIIGI-GGXGYQBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.37, ALogP 1.03, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)CC[C@H]1C(=O)N2Cc1ccc(C(=O)NO)cc1
InChIKey: XVFRXWWFPBMFNA-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 21.21 nM (pChEMBL 7.670000076293945)
Descriptors: MW 501.54, ALogP 3.43, HBA 6, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): O=C(c1cc2ccc(C3CCC3)cc2[nH]1)N1CCCc2cnccc2C1
InChIKey: UBTQZVZMCUWORD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.45, ALogP 4.42, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): C[C@H](NC(=O)COc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O
InChIKey: HHGBSSIQADZIAE-NSHDSACASA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.77, ALogP 2.98, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(c1cc2ccc(C3CC3)cc2[nH]1)N1CCc2ccccc2C1
InChIKey: ISWVJJUPKJGHCA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.4, ALogP 4.24, HBA 1, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): CCc1ccc2cc(C(=O)N3CCCc4cnccc4C3)[nH]c2c1
InChIKey: PWLDJIHFHPBTQG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.41, ALogP 3.71, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc(-c2ccc(C(=O)NC)cc2)c(NCC(C)(C)C)n1
InChIKey: VZTXXBVNZOFQBO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant MSP1 expressed in Escherichia coli
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 514.63, ALogP 4.9, HBA 9, HBD 3, PSA 118.88, QED 0.29
Compound (SMILES): COc1cccc(OCc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)NCC3CC3)nn2C)c1
InChIKey: UKGIXGOIWKOBGA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 671.19, ALogP 7.28, HBA 7, HBD 3, PSA 127.7, QED 0.11
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncnc4)ccc32)c1)C1CCCCC1
InChIKey: LEXYTVMWZODGDM-LMSSTIIKSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 4.56, HBA 5, HBD 2, PSA 93.21, QED 0.47
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCCc1ccccc1
InChIKey: VUYHXRGVHZGIJY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 26160 nM (pChEMBL 4.579999923706055)
Descriptors: MW 588.71, ALogP 6.21, HBA 7, HBD 1, PSA 87.38, QED 0.13
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)c(C#N)c3cn[nH]c(=O)c23)c1
InChIKey: VFVLUXBYMUKJIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 389.46, ALogP 2.92, HBA 7, HBD 4, PSA 132.51, QED 0.54
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncccc3Cl)CC1)C(=O)N2
InChIKey: NNAJZQNUGYBPMR-QCKZDCLWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.88, ALogP 3.7, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): N#Cc1cccc(CN2CCc3c(c(=O)n(Cc4ccc(Cl)cc4)c4nccn34)C2)c1
InChIKey: MVZVALACNQXOQY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.91, ALogP 3.63, HBA 6, HBD 0, PSA 66.33, QED 0.5
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(=O)n(C)c2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: CAHIYUNFMZWRQZ-SECBINFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.27, ALogP 3.6, HBA 7, HBD 2, PSA 112.13, QED 0.57
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNS(=O)(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: RYMPDAJHEBXNEC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 877.48, ALogP 9.28, HBA 8, HBD 2, PSA 115.03, QED 0.09
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: GTSMJVZAHTXTCB-QCKZDCLWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.32, ALogP 4.35, HBA 4, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)CC[C@H]1C(=O)N2Cc1ccccc1C(=O)NO
InChIKey: WKSFKIMYWRVKEF-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 278.66 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.41, ALogP 1.56, HBA 6, HBD 3, PSA 119.41, QED 0.52
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(OC(C)C)c2)C[C@@H]3C)ccn1
InChIKey: IEBDQMIPOSNHJB-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.46, ALogP 5.28, HBA 5, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): Cc1cc2cc(C#N)cc(-c3ccc(C(=O)O)c(O)c3)c2o1
InChIKey: AOARHEAWEGHBJL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 293.28, ALogP 3.68, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: CSWGQEHEYAADCX-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 587.5, ALogP 5.72, HBA 8, HBD 1, PSA 111.24, QED 0.3
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccncn5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: NPQRTVIDQJUILE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 825.41, ALogP 8.39, HBA 9, HBD 2, PSA 123.74, QED 0.09
Compound (SMILES): CCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIKey: MKJZZWHJRSYFCN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 600.65, ALogP 3.9, HBA 8, HBD 5, PSA 146.61, QED 0.12
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccn(C)n2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: OLJWCIJGKNKVAT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 39290 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.45, ALogP 0.51, HBA 7, HBD 2, PSA 106.73, QED 0.61
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: ANQYGKVLKNBYFQ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.88, ALogP 4.02, HBA 3, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1
InChIKey: VDXMAGGALVDPPX-QURGRASLSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.88, ALogP 4.01, HBA 8, HBD 3, PSA 146, QED 0.38
Compound (SMILES): CC(=O)CNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: PEWGHFKFURFQEL-FVUUGDKNSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.33, ALogP 3.92, HBA 5, HBD 2, PSA 97.39, QED 0.7
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CN(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: LOCFXHHBMJOZFT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.31, ALogP 2.29, HBA 8, HBD 2, PSA 125.97, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: DBNLSUFFVKPQAT-VHDCPZOCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 21030 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.47, ALogP 5.39, HBA 5, HBD 3, PSA 111.35, QED 0.34
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2
InChIKey: HTWIYZGXLMTRHE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 563.68, ALogP 4.09, HBA 9, HBD 3, PSA 132.55, QED 0.28
Compound (SMILES): Cc1ccc2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: YQKPBBPKXKYAIA-XYFPIFFSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 344.5, ALogP 5.33, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3ccccc3)c1CC2
InChIKey: HPQHLQHCROJYTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 508.63, ALogP 5.18, HBA 7, HBD 2, PSA 84.31, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CC(C)C)c2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: QUGOEVUKNMOFIZ-HFVZURJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.63, ALogP 6.31, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CN1CCN(c2cccc(Nc3nc(NC4CCCCC4N)c(F)c4cn[nH]c(=O)c34)c2)CC1
InChIKey: SKWMCJUXNIHCCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.57, ALogP 2.63, HBA 8, HBD 4, PSA 115.2, QED 0.45
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: RFLCXXZHRSOSHM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 551.69, ALogP 5.06, HBA 7, HBD 1, PSA 81.39, QED 0.2
Compound (SMILES): Fc1ccccc1CN1CCC[C@H]1COc1ccc2c(c1)OCO2
InChIKey: QCAAYORVVAWBQE-HNNXBMFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 329.37, ALogP 3.6, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): O=C(OCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: GSNSIUYPAZPHMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.3, ALogP 1.8, HBA 8, HBD 0, PSA 118.71, QED 0.23
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)cc3[nH]ccc23)ccc1Cl
InChIKey: LOEVXPKFXLHBHC-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 296.71, ALogP 4.06, HBA 2, HBD 2, PSA 76.88, QED 0.75
Compound (SMILES): O=C1Nc2ccc(C3=NO[S+]([O-])N3)cc2[C@]12CC[C@H](Oc1ncc(Cl)cc1Cl)CC2
InChIKey: DQVJDCNXTFIOBO-YMHNVTQSSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.33, ALogP 3.46, HBA 7, HBD 2, PSA 107.9, QED 0.67
Compound (SMILES): O=C(c1n[nH]c2ccccc12)N1CCOc2cccc(F)c2C1
InChIKey: LTECTVZIPNVMHV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR stably tranfected in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 = 0.404 nM (pChEMBL 9.390000343322754)
Descriptors: MW 311.32, ALogP 2.74, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(CC(F)(F)C2)C1
InChIKey: KFTZTMLUYFWVBY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 21 nM (pChEMBL 7.677999973297119)
Descriptors: MW 585.62, ALogP 6.52, HBA 5, HBD 1, PSA 63.05, QED 0.33