lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PIVWKJMESVMWPL-ASWGBKSPSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1921.17
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(C)(C)CC1.Cl.Cl
InChIKey: YZRACZRVUWJAAI-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 304.48, ALogP 3.69, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4ccccc4OC)c3n1)CN(C)CC2
InChIKey: BIOBMCDQHUQREJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal nanoluc-fused HPK1 (unknown origin) expressed in HEK293T cells preincubated for 2 hrs in presence of cell permeable fluorescent probe 5 followed by substrate addition and measured after 5 mins by Nano-BRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.52, ALogP 3.11, HBA 9, HBD 2, PSA 107.53, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2
InChIKey: DBXYUIKGOCZRKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 1.86, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): OCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: ZUBJROMQSSOPHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 354.41, ALogP 4.69, HBA 3, HBD 3, PSA 69.63, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCn2cc(CCCN3C(=O)/C(=C4/C(=O)Nc5ccccc54)c4ccccc43)nn2)C(C)(C)C)cc1
InChIKey: NPPCREYZGGXASK-UNCLPWNHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) HTRF assay
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 898.1, ALogP 5.92, HBA 11, HBD 4, PSA 191.75, QED 0.07
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: FHFDQEPXKZVEOI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZTBOTZCDGKNGGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.56, ALogP 5.12, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: WYYSTSGXDYOQOQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 594.54, ALogP 7.93, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIKey: LIUCLKNTUXMZEI-RZUBCFFCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.61, ALogP 3.43, HBA 7, HBD 2, PSA 108.56, QED 0.53
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)nn1C
InChIKey: MUMNHNQPRMZHGJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.37, ALogP 3.75, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): CN(C)c1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: QSIBKFFRKAYRSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.59, ALogP 3.14, HBA 11, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cc(OC)c1
InChIKey: MMCBOQZHLAUWCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 503.59, ALogP 3.69, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(Br)cc1
InChIKey: JCDIEJNWCNNWMP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.26, ALogP 0.54, HBA 7, HBD 5, PSA 154.24, QED 0.36
Compound (SMILES): CC(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NNOFPIZGQIFDSZ-OJJQZRKESA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 695.85, ALogP 0.77, HBA 11, HBD 7, PSA 238.97, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)c1
InChIKey: CMOLZUKSMQFAMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (456 to 765 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.68, ALogP 5.94, HBA 8, HBD 3, PSA 138.02, QED 0.18
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: WVOUKCAMSHVHKN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 518.83, ALogP 7.8, HBA 3, HBD 2, PSA 53.6, QED 0.25
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccon1
InChIKey: SXSMPMHBYILKFV-VSKRKVRLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 462.51, ALogP 1.06, HBA 6, HBD 3, PSA 138.76, QED 0.46
Compound (SMILES): COc1cccc(Cn2c(N)cc(=O)[nH]c2=O)c1
InChIKey: SGKXVMBCGVGPAJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Antagonist activity at human MT2 receptor by BRET assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 247.25, ALogP 0.18, HBA 5, HBD 2, PSA 90.11, QED 0.81
Compound (SMILES): N[C@H]1CCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: JTIWPTIGAVIWDG-FQEVSTJZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.52, ALogP 3.56, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1cccc(C(=O)NC2(C(=O)O[C@H]3CN4CCC3CC4)CCc3ccccc32)c1
InChIKey: IXNDFLPDFHPTEY-ZKHKIMDNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 707.83, ALogP 3.28, HBA 9, HBD 6, PSA 173.09, QED 0.09
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: VXJCSKLQQAIQTA-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 211.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.62, ALogP 0.83, HBA 7, HBD 5, PSA 188, QED 0.32
Compound (SMILES): CC(=O)N1CCC[C@H](Cn2cc(Cl)nc2-c2cc(C)c(=O)n(C)c2)C1
InChIKey: IOADUTBZVCGNJV-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.86, ALogP 2.47, HBA 5, HBD 0, PSA 60.13, QED 0.84
Compound (SMILES): Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)cn1
InChIKey: WQFDXZLSKJTEHY-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 517.63, ALogP 2.23, HBA 6, HBD 3, PSA 130.55, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1cnn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: PTDHIMCHWIFQJG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 416.53, ALogP 4.38, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(Cl)c34)CC2)c1
InChIKey: XMYAQAZJEMHUOS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.89, ALogP 3.99, HBA 5, HBD 2, PSA 103.45, QED 0.64
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(NC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: UDNHUXIKUJNFIO-KDZJVGDTSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 614.18, ALogP 5.41, HBA 8, HBD 1, PSA 105.37, QED 0.29
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCO)cc3)nc3ccccc3c2[nH]1
InChIKey: RXWOLDRSCXFQLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 524.75, ALogP 9, HBA 4, HBD 3, PSA 73.83, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: WCXGNRYWESANQV-KBFVSZBXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s proteasome beta5 subunit mediated chymotrypsin-like activity using LLVY-R110 as substrate measured every three mins for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 565.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccsc2-c2nc(-c3ccccc3)no2)cc1
InChIKey: ZMPBHKZESPSEFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX
Measurement: Ki = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.48, ALogP 4.57, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccccc3)C1)C2
InChIKey: ZMYAYLNHKRKKNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.07, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)cc2)n1
InChIKey: AUGXAZZRCUJNCP-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 551.65, ALogP 6.01, HBA 7, HBD 3, PSA 121.37, QED 0.23
Compound (SMILES): O=S1(=O)Oc2cc(O)c(O)c(O)c2-c2cc(O)c(O)cc21
InChIKey: QYGBNBFTIGFOMT-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.25, ALogP 0.96, HBA 8, HBD 5, PSA 144.52, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc21
InChIKey: NBXCHURIJCPWDR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to biotinylated NLRP3 PYD domain (unknown origin) assessed as dissociation constant by Biolayer Interferometry assay
Measurement: Kd = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.56, ALogP 3.87, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): Cc1cnc2c(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4c(F)c3OC(C)C)cnn2c1
InChIKey: ICTKZBYXVQQXHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from hERG by patch clamp method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 464.5, ALogP 3.68, HBA 8, HBD 1, PSA 95.05, QED 0.48
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: UCQJOURWRWSNPF-MQYYMTMWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 872.99, ALogP 6.09, HBA 11, HBD 6, PSA 182.68, QED 0.04
Compound (SMILES): CCN1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: RSYATZXLFFCCRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 460.58, ALogP 3.19, HBA 6, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: HLJXOSFJOMEXGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.53, ALogP 2.38, HBA 6, HBD 2, PSA 110.16, QED 0.61
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1C#N
InChIKey: JRIRLHBQCNWVRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 246.31, ALogP 2.04, HBA 4, HBD 1, PSA 54.28, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(CN(CC2CCCCC2)C(=O)c2ccccc2)cc1
InChIKey: XEUPGZGZKMWZDV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 366.46, ALogP 4.03, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CCF)c1=O
InChIKey: ROZBFFJUROYBQI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.96, ALogP 3.7, HBA 7, HBD 2, PSA 89.64, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: KQUJIJNMFYDXFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 436.56, ALogP 4.74, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): CCOc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: CDWJOJMXGYYZLV-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 864.04, ALogP 8.21, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CC1(Cn2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)COC1
InChIKey: KFHZLTRBSZRXEH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 553.54, ALogP 4.04, HBA 7, HBD 2, PSA 115.47, QED 0.37
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: GXUYZVYTXZYDQM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): COc1cc(OC)c(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)c(OC)c1
InChIKey: KGLNTJBSYGPAQJ-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 657.17, ALogP 5.41, HBA 7, HBD 5, PSA 150.45, QED 0.05
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: FVIOGCSRFRGENP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using H-D-Phe-Pip-Arg-pNA-2HCl as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.54, ALogP 3.29, HBA 8, HBD 1, PSA 93.17, QED 0.52
Compound (SMILES): CCC[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JDLRDSVOOPYACB-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.72
Compound (SMILES): Cc1cc(-c2nc(C(N)=O)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: WOODAQVJRYTPMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.37, ALogP 1.7, HBA 5, HBD 1, PSA 82.91, QED 0.79
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C)c45)CC3)c2)c1
InChIKey: ZHVBPFYLCBVTAE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.52, ALogP 5.26, HBA 4, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC(=O)c1ccccc1
InChIKey: BXYSRDKXSWUXMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 42690 nM (pChEMBL 4.369999885559082)
Descriptors: MW 398.46, ALogP 4.63, HBA 4, HBD 2, PSA 63.35, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IDROTCMDROEXBL-ZCSXUZBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1002.27
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1
InChIKey: UPZNTUYHCRQOIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 631.69, ALogP 5.56, HBA 11, HBD 2, PSA 156.24, QED 0.13
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2CC2CCOCC2)cn(C)c1=O
InChIKey: UEHOXEWBUJAXSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.81, ALogP 2.64, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCC2CCCCC2)n(C)c1=O
InChIKey: QKFILOBRTQVISO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.57, ALogP 3.54, HBA 7, HBD 2, PSA 89.64, QED 0.45
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: GPXDDVTWFSAWNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 420.56, ALogP 3.65, HBA 7, HBD 1, PSA 58.33, QED 0.7
Compound (SMILES): COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c(Cl)cc1C(=O)NCCCOc1cccc([C@](O)(C(=O)O[C@@H]2CCCN(C)C2)c2ccccc2)c1
InChIKey: QMXBUNNZUHZSQY-LLNIBVGPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 799.32, ALogP 4.79, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): CNCc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ZPBNHZZNPPBHBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 641.66, ALogP 6.34, HBA 10, HBD 2, PSA 129.1, QED 0.19
Compound (SMILES): Cn1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cn1
InChIKey: QGPMYVRSBHFWLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 447.53, ALogP 2.41, HBA 11, HBD 2, PSA 109.81, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c(N(C)C)c1
InChIKey: COZXWPYGNVMBST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 5849 nM (pChEMBL 5.230000019073486)
Descriptors: MW 480.62, ALogP 3.36, HBA 9, HBD 2, PSA 99.92, QED 0.51
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: FQVXPGXSEMNATG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human p300 bromodomain (A1040 to G1161 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 847.9, ALogP 4.91, HBA 12, HBD 4, PSA 210.51, QED 0.05
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C1CCC1)n1cc(C2CC2)nn1
InChIKey: DXCFMJMLSKBAGH-CZJMETBBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 556.67, ALogP 2.34, HBA 7, HBD 3, PSA 143.44, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5cc(F)ccc54)c3n2)cc1)N1CCOCC1
InChIKey: CUBNJCCNGYAEDF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 455.49, ALogP 4, HBA 6, HBD 0, PSA 71.45, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccnc(N4CCC(O)CC4)c3)ccn2)cc1
InChIKey: NLRHVKWCIIKLON-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 in presence of ATP by radiometric kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 3.37, HBA 6, HBD 2, PSA 87.58, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC
InChIKey: LWFZGPLTSLSJJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.11, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc(-c5ccccc5)cc4)n3c2)cc1)N1CCOCC1
InChIKey: MGEZARHYRZCLPX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.55, ALogP 5.81, HBA 4, HBD 0, PSA 46.84, QED 0.34
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(CCCN)C(C)C3)cc1
InChIKey: WLKMBJOIYLPQPW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.53, ALogP 3.79, HBA 4, HBD 3, PSA 87.46, QED 0.65
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: XHNMZXJQOHWTMV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.41, ALogP 3.4, HBA 6, HBD 1, PSA 97.18, QED 0.55
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2c(Cl)c(Cl)cc3[nH]ccc23)CC1=O
InChIKey: PZZMLUYOSFDDHG-RAXLEYEMSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of GST-tagged LC3B (unknown origin) using biotin-labeled LBP2 as substrate preincubated with compound for 12 hrs followed by substrate addition and measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 394.3, ALogP 3.53, HBA 4, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): CC(=O)N1C2NC(C)=CC(=O)N2C(c2ccc(Br)cc2)N1C(C)=O
InChIKey: ISAKGERLXJBHSA-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) using 5-FAM-Pro-Leu-OH as substrate by fluorimetric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.24, ALogP 1.69, HBA 4, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-LHEALVPGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human TXA2
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCNCC1
InChIKey: SOYGXOILUMCYIR-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 535.65, ALogP 0.33, HBA 6, HBD 5, PSA 153.86, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1OCCCCCCC(=O)NO
InChIKey: YQNFTLWFHLMMFV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells using Boc-Lys (acetyl)-AMC as fluorogenic substrate measured after 30 mins by Spectra max M5 microplate reader analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 400.5, ALogP 4.81, HBA 6, HBD 2, PSA 80.68, QED 0.29
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C[C@H](O)CO)CC1
InChIKey: DRUJQFKCVJHUNF-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in microsomes assessed as inhibition of 1'-hydorxymidazolam formation using midazolam as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 440.58, ALogP 3.45, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): COc1cc(C)ncc1NC(=O)C1(c2ccccc2C(C)C)CNC1
InChIKey: HRBIOAKICQOPBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.44, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-OCUJDILZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@@H]3CCCCN3)nc2-c2ccc3ncnn3c2)n1
InChIKey: MJPNRKIYURKPFU-KRWDZBQOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.49, ALogP 2.25, HBA 7, HBD 3, PSA 112.89, QED 0.46
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: DDZMKCKTWCCZGF-CUVVAGTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 231.47 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.61, ALogP 5.9, HBA 8, HBD 2, PSA 113.75, QED 0.24
Compound (SMILES): O=C(Cn1cc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)nn1)Nc1cccc([N+](=O)[O-])c1
InChIKey: XNWXHOVKTNUGEB-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Binding affinity to N-terminal 6His-tagged recombinant Plasmodium falciparum FP3 expressed in Escherichia coli M15 assessed as dissociation constant incubated for 15 mins in presence of lysine reactive dye by microscale thermophoretic analysis
Measurement: Kd = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 506.95, ALogP 3.35, HBA 9, HBD 1, PSA 122.32, QED 0.3
Compound (SMILES): O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1
InChIKey: UYQWSXYHSUHDDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.35, ALogP 4.68, HBA 4, HBD 0, PSA 56.51, QED 0.31
Compound (SMILES): O=C(NCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1-c1cccs1
InChIKey: HMQXBJGMGNDWHS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 497.54, ALogP 5.89, HBA 5, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(F)cc(Cl)c1Nc1nc(C)c(OCc2c(F)c(OC)cc(OC)c2F)c(C)n1
InChIKey: WVBQWKJLAMNYMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) incubated for 30 mins by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.91, ALogP 5.63, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=S)NC5=O)cc43)cc2)CC1
InChIKey: ZNKDCMNWMMKCBV-MOSHPQCFSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.58, ALogP 3.27, HBA 7, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3)ncc21
InChIKey: VNSDZIPLINIFOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.59, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccc(OC)cc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: AUXVJYSFWXMLLN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Binding affinity at human GPR84 expressed in HEK293 cells assessed as dissociation constant measured upto 60 mins
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1448.56
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(N3CCOCC3)n2)n1)c1nccs1
InChIKey: REFDZARERNZZFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 529.63, ALogP 2.91, HBA 12, HBD 2, PSA 117.35, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: GGRFIEVIDNHSML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Hepatocyte using Luciferin-IPA as substrate
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 666.78, ALogP 7.32, HBA 8, HBD 2, PSA 110.61, QED 0.16
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: PQWRZQIWMNBRRU-NSHDSACASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.25, ALogP 1.03, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(Cl)cc4)cs3)c(=O)oc12
InChIKey: VPUJASNZEIXDCM-DHRITJCHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.92, ALogP 5.8, HBA 7, HBD 1, PSA 76.72, QED 0.23
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CCc2ccccc2)C3)c1
InChIKey: FLOIDCOQGLYRLQ-KDURUIRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: IC50 = 23.51 nM (pChEMBL 7.630000114440918)
Descriptors: MW 308.43, ALogP 3.29, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(=O)oc12
InChIKey: XIWSKCNMFSKKLS-XODNFHPESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 552.41, ALogP 6.02, HBA 9, HBD 1, PSA 106.93, QED 0.16
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-LHZVGHAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: XJPCPBSIHSSCFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 3091 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): O=C(OC1CCNCC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MFYQCUFZRATSFI-AZNLDMJXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.65
Compound (SMILES): CC(C)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XVOWRRBKCQJNRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.58, ALogP 3.74, HBA 7, HBD 2, PSA 89.64, QED 0.38
Compound (SMILES): O=C(c1ccnc2ccc(Br)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: NKPATLNUVUHCQT-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as voltage-gated channel current by whole cell manual patch clamp system
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.28, ALogP 3.04, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: SAFJSZWOFMCOHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells measured after 5 mins by patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.07, ALogP 6.34, HBA 3, HBD 1, PSA 53.43, QED 0.44
Compound (SMILES): O=C(NO)c1sccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: VBHAKJWIPATPSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 43.95 nM (pChEMBL 7.360000133514404)
Descriptors: MW 446.92, ALogP 3.63, HBA 9, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): C[C@@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35