lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccc(Cl)cn4)c3Cl)cn2)CC1
InChIKey: ILSZNLURKZITDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 217.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.43, ALogP 4.9, HBA 7, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): CC(C)C[C@@H](CO)N1CCc2c(oc3c2C(=O)C(=O)c2ccccc2-3)C1
InChIKey: YKVUDUKZQAMEHP-ZDUSSCGKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 activation in HEK293-STAT3-Luc2P cell line assessed as decrease in phosphorylated STAT3 (p-STAT3 Tyr705) level measured after 24 hrs by STAT3 luciferase reporter gene/Bright-Lite luciferase assay
Measurement: IC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.42, ALogP 3.09, HBA 5, HBD 1, PSA 70.75, QED 0.86
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: QRRFPMGNHWJZQB-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 312.76, ALogP 3.84, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1
InChIKey: ZKVAQNNDSGWYCG-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 180.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 484.6, ALogP 4.04, HBA 6, HBD 1, PSA 80.36, QED 0.45
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)CC(C)c5ccccn5)CC4)cnc32)cc1
InChIKey: OIVUMXGKHBCSDN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.59, ALogP 3.14, HBA 8, HBD 1, PSA 102.48, QED 0.42
Compound (SMILES): Cc1c(Oc2ncc(Cl)cc2OCC(F)F)ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)nn12
InChIKey: IHFLAYUSAFYKGB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 529.95, ALogP 3.22, HBA 9, HBD 1, PSA 124.78, QED 0.49
Compound (SMILES): CC(C)N1CCC(Nc2nc(C#N)nc3ccccc23)CC1
InChIKey: OBVBNGKLTNAJCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.39, ALogP 2.79, HBA 5, HBD 1, PSA 64.84, QED 0.94
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(F)cc3)c2=O)CC1)c1ccccc1
InChIKey: IEBNKGAACBKOMY-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 488.56, ALogP 3.87, HBA 6, HBD 1, PSA 80.36, QED 0.45
Compound (SMILES): CC(=O)N1/C(=C/Nc2cc(F)cc(F)c2)C(=O)c2ccccc21
InChIKey: YIRMUXGUWIMNIQ-CXUHLZMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 314.29, ALogP 3.47, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BYHUZDBLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(Cc3ccc(Cl)cc3)cnc2c1)NO
InChIKey: HKIZKQPQHQQCNF-XBXARRHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of fluorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 355.78, ALogP 2.62, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(=O)NO)cc1)Nc1ccc2ncnc(Nc3ccc(I)cc3)c2c1
InChIKey: SYSDSKITHKITIV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 539.33, ALogP 4.28, HBA 6, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): Cn1cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: SICQJFVWERAEQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.53, ALogP 3.26, HBA 5, HBD 3, PSA 103.67, QED 0.27
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)CC(C)c5cccnc5)CC4)cnc32)cc1
InChIKey: OGJWPRZQHNDHOM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 4380.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 501.59, ALogP 3.14, HBA 8, HBD 1, PSA 102.48, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1OC
InChIKey: ZWLMGVUDHASCAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.41, ALogP 2.12, HBA 8, HBD 3, PSA 150.27, QED 0.64
Compound (SMILES): O=C(c1cccnc1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: VYNNVKWZVHGHEF-PXDATVDWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 467.5, ALogP 4.3, HBA 6, HBD 0, PSA 71.45, QED 0.45
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3Cc3ccccc3)c2=O)CC1)c1ccccc1
InChIKey: XULFRTRXBIRMKE-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 8283.5 nM (pChEMBL 5.079999923706055)
Descriptors: MW 484.6, ALogP 3.79, HBA 6, HBD 1, PSA 80.36, QED 0.43
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UAYVXKRGSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4cc(C)nn4C)ccc32)CC1
InChIKey: JCCWHSVWDIPXDC-LRHYNZNCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 146.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.59, ALogP 5.97, HBA 6, HBD 0, PSA 65.18, QED 0.31
Compound (SMILES): NC(=O)c1cc2cccc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)c2s1
InChIKey: QYUBFXDKQAWNEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 432.55, ALogP 3.21, HBA 5, HBD 2, PSA 82.43, QED 0.51
Compound (SMILES): C[C@@H](Nc1ccccc1C(=O)O)c1cc(F)cc2c1nc(N1CCC(F)(F)CC1)n1cnnc21
InChIKey: RLDNQHOATRCCLB-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 470.46, ALogP 4.52, HBA 7, HBD 2, PSA 95.65, QED 0.44
Compound (SMILES): COc1ccc2cc(-c3ccc(Br)cc3)ncc2c1OC
InChIKey: TWHUSEJLNSNNRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 78610 nM (pChEMBL 4.110000133514404)
Descriptors: MW 344.21, ALogP 4.68, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): CC1(N2CCC(c3cc4c(cnn4-c4cnn(-c5ncc(F)cn5)c4)cc3Cl)CC2)COC1
InChIKey: OXFJJBCHCKBIKS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 467.94, ALogP 3.76, HBA 8, HBD 0, PSA 73.89, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)OCCN2CCOCC2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: JASHZACKGXIQJQ-IPMKNSEASA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of NEU1 (unknown origin) preincubated for 2 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.52, ALogP 0.6, HBA 7, HBD 2, PSA 103.12, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZDNDDOGKRHFMRA-SXHBLFEFSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1916.2
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cc(-c4ccncc4)cnc23)cc1
InChIKey: MJUCZKKGAJPBEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Fluor-de-Lys deacetylase as substrate by Spectrofluorimetry
Measurement: IC50 = 8.16 nM (pChEMBL 8.09000015258789)
Descriptors: MW 370.41, ALogP 4.03, HBA 5, HBD 3, PSA 87.14, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc(O)cc4)ccnc23)cc1F
InChIKey: HAOBGQZVIMREGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.41, ALogP 4.17, HBA 6, HBD 2, PSA 71.68, QED 0.55
Compound (SMILES): CCN1CCC(Nc2nc(C#N)nc3cc(OC)c(OC)cc23)CC1
InChIKey: PDTVFFZVADKKQG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.42, ALogP 2.41, HBA 7, HBD 1, PSA 83.3, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)n1
InChIKey: YLCGFZJPUPHSLL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal human PARP1
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 434.48, ALogP 2, HBA 6, HBD 2, PSA 85.74, QED 0.48
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2-c1ccc(O)cc1
InChIKey: KGEDJBOYKCCMEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a transfected in HEK293 cells co-expressing CRE-luciferase plasmid assessed as reduction in CRE promoter activity by measuring effective concentration incubated for 18 hrs by luciferase based CRE reporter assay
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.37, ALogP 2.96, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 177.1 nM (pChEMBL 6.75)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(C#N)c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SZSMMDZMGMXFRA-QFLNAVPMSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 739.98, ALogP 7.61, HBA 7, HBD 3, PSA 149.49, QED 0.17
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VXFQFYWLCSWPTG-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 334.42, ALogP 2.41, HBA 3, HBD 1, PSA 63.13, QED 0.88
Compound (SMILES): CCN(CC)c1nnc(-n2cccc2CNc2ccc(OC)c(OC)c2)s1
InChIKey: VGUKQWGXTIFJSE-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 387.51, ALogP 3.8, HBA 8, HBD 1, PSA 64.44, QED 0.6
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(NC(=O)c4ncccc4O)c3Cl)cn1)CC2
InChIKey: YTTXXCSIWNHAAE-HHHXNRCGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 559.1, ALogP 5.48, HBA 8, HBD 3, PSA 117.26, QED 0.29
Compound (SMILES): CNC(=O)C1S[C@@H](n2cnc3c(Nc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OFMBSRIHNGFJSU-QFFPRFPISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]iodo-AB-MECA from human adenosine A3 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 546.78, ALogP 1.91, HBA 9, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(NC(=O)c3ccc(F)cc3)s2)cc1OC
InChIKey: VOSTXXXUXBBHAW-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.5, ALogP 4.35, HBA 8, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCO[N+](=O)[O-])cc1
InChIKey: MNNMUAAPKOUDJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 28.98 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.49, ALogP 3.34, HBA 8, HBD 2, PSA 146.68, QED 0.18
Compound (SMILES): COc1cccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIKey: NOANGBMQBKHOCF-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 398.54, ALogP 2.38, HBA 8, HBD 1, PSA 58.45, QED 0.66
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4cccnc4Cl)c3Cl)cn2)CC1
InChIKey: RRNCOKQHJSRMLY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 364.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 489.43, ALogP 4.9, HBA 7, HBD 2, PSA 97.03, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3ccc(C)cc3)ncc2c1O
InChIKey: HEVUUPWBNYDXMU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3cc4ccc(OC)c(O)c4cn3)cc2)c1
InChIKey: PYLRKNHFUVYLOO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.43, ALogP 4.88, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): COc1ccc(NCc2cccn2-c2nc3ccccc3s2)cc1OC
InChIKey: QNEWLOWVGHNVPO-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.46, ALogP 4.72, HBA 6, HBD 1, PSA 48.31, QED 0.54
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3CCCN3CCCC3)c2=O)CC1)c1ccccc1
InChIKey: ZEEZJTHTOTWVIV-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 505.66, ALogP 3.23, HBA 7, HBD 1, PSA 83.6, QED 0.48
Compound (SMILES): CN1C[C@H](C(=O)N(CCF)CC(F)F)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VMXZWHNKHPFUCH-CXAGYDPISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5-HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 377.41, ALogP 3.1, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)ccc5c4)CC3)ccc2o1
InChIKey: ATTRDTQSDUNOQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1AR (unknown origin) by Ultra Lance assay
Measurement: EC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C4CC4)cc3)ncc2c1O
InChIKey: UWXLUMROKUGTDD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.43, ALogP 3.52, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3cccnc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: AKMFDRZEDLKDEL-RCZVLFRGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.56, ALogP 4.43, HBA 6, HBD 0, PSA 71.45, QED 0.58
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccccn3)cc2N)cc1OC
InChIKey: FFROAOXNWVABNF-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 324.34, ALogP 2.23, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): COc1cc(N/C=C2\C(=O)c3ccccc3N2C(C)=O)cc(OC)c1OC
InChIKey: QPOCXKXJUCWFMJ-LFIBNONCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 368.39, ALogP 3.22, HBA 6, HBD 1, PSA 77.1, QED 0.82
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(CO[N+](=O)[O-])c2)cc1
InChIKey: KNYKIGOPJVZUBD-KHZPMNTOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1ccc(OCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1OC
InChIKey: AJBIAWBXEKTGLS-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.52, ALogP 2.68, HBA 9, HBD 0, PSA 64.88, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(C)(=O)=O)cc3)ncc2c1O
InChIKey: AUDKZTURAILODR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.39, ALogP 2.99, HBA 5, HBD 2, PSA 88.52, QED 0.76
Compound (SMILES): O[C@@H]1[C@H](O)C[Se][C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIKey: AWOWKLPJSRILQT-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by microplate scintillation counter
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.3
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-SNMOHMLRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): CC(=O)N1/C(=C/Nc2cccc(S(N)(=O)=O)c2)C(=O)c2ccccc21
InChIKey: VDFCXJAERPVHAS-MHWRWJLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.39, ALogP 1.84, HBA 5, HBD 2, PSA 109.57, QED 0.81
Compound (SMILES): Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4CC(=O)O)n1
InChIKey: CDDKIBBLWTYDGZ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length his-tagged human recombinant cGAS extracted from Escherichia coli BL21 (DE3) incubated for 3 hrs by rapidfire 365 mass spectrometry analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.25, ALogP 2.5, HBA 5, HBD 3, PSA 112.9, QED 0.62
Compound (SMILES): CCC(=O)N1/C(=C/Nc2cccc(F)c2)C(=O)c2ccccc21
InChIKey: NVTNIBMTCLLZGJ-LFIBNONCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.33, ALogP 3.72, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3Cc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: FZDDFRNAUZJYNB-WIOPSUGQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 450.55, ALogP 3.97, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1
InChIKey: CRJLZKUONIFOEQ-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.36, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3cccc(C#N)c3)n3cnnc3c2c1
InChIKey: IOQYSCPTYUFXMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human T47D cells by cell based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 483.92, ALogP 5.04, HBA 8, HBD 2, PSA 129.09, QED 0.33
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(C)(=O)=O)CC2)cn2ccnc12
InChIKey: AFQHMRMPTNJJOZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.6, ALogP 3.45, HBA 8, HBD 2, PSA 117.93, QED 0.36
Compound (SMILES): O=C1CCC(N2Cc3ccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: HEHYLGHDIMBWTB-GZODMWGESA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cnn(-c3ccccc3)n2)c1
InChIKey: KQBPICDNFNTNHQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.47, ALogP 2.42, HBA 8, HBD 0, PSA 84.97, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCC4CCCO4)cc(C)nc23)cc1OC
InChIKey: QYRCYISMXLCFTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.46, ALogP 3.62, HBA 7, HBD 1, PSA 69.91, QED 0.7
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)c(C)c1
InChIKey: FGMLMWOQSVXUAF-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-AFC as substrate assessed as substrate cleavage preincubated for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence assay
Measurement: IC50 = 1045.5 nM (pChEMBL 5.980000019073486)
Descriptors: MW 514.63, ALogP 4.05, HBA 7, HBD 1, PSA 89.59, QED 0.4
Compound (SMILES): CCOc1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: APUMHAXMSJKFNH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.52, ALogP 1.28, HBA 8, HBD 3, PSA 143.95, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nncs2)cc1OC
InChIKey: DLRRNBRCEGRWCJ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 330.37, ALogP 2.6, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1
InChIKey: WOSPZXZOWHOQTI-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.54, ALogP 2.71, HBA 9, HBD 1, PSA 67.68, QED 0.64
Compound (SMILES): CCc1cn2c(CC)nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3c2n1
InChIKey: NROKVEFYQBCWDO-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human MDA-MB-453 cells using PIP2 as substrate pre-incubated for 15 mins followed by substrate addition and measured for 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 437.93, ALogP 5.24, HBA 6, HBD 2, PSA 92.41, QED 0.4
Compound (SMILES): CCOc1cc(Cl)cnc1Oc1ccc2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)nn2c1C
InChIKey: LBELNDLYOCATPO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 493.97, ALogP 2.97, HBA 9, HBD 1, PSA 124.78, QED 0.56
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cc(-c3ccccc3)no2)c1
InChIKey: VRUBYJLGIKYBAN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.47, ALogP 3.49, HBA 7, HBD 0, PSA 80.29, QED 0.5
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cnccc5O)c4Cl)cn3)CC2)[C@@H]1N
InChIKey: MZGBHRIEGYAFPY-NPMXOYFQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 527.05, ALogP 3.97, HBA 9, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZYMMHPJBOYYWFE-UAHYCAMUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 729.98, ALogP 7.32, HBA 7, HBD 4, PSA 151.72, QED 0.12
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)c4ccccn4)c3Cl)cn2)CC1
InChIKey: BQQPFLZTNYNAKJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted from Escherichia coli using DiFMUP as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 454.99, ALogP 4.25, HBA 7, HBD 2, PSA 97.03, QED 0.59
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccnc4ccccc34)cc(C(F)(F)F)c2)ccn1
InChIKey: NQWGWXCHLHGZFM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.4, ALogP 5.88, HBA 3, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): CC(=O)N1/C(=C/Nc2ccc(Nc3ccccc3)cc2)C(=O)c2ccccc21
InChIKey: IYESZCAEGXMWLZ-PXLXIMEGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 369.42, ALogP 4.93, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1ccc(Nc2nc3ccccc3c3nncn23)cc1
InChIKey: MLUGALFKAJVKIS-DHRITJCHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 53.81 nM (pChEMBL 7.269999980926514)
Descriptors: MW 441.88, ALogP 4.44, HBA 7, HBD 2, PSA 96.57, QED 0.31
Compound (SMILES): CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=O)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
InChIKey: RRDUFMLDCRYUHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of N-terminal ASH1L SET domain (2069 to 2288) (unknown origin) extracted from Escherichia coli BL21 (DE3)
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 577.63, ALogP 3.07, HBA 6, HBD 2, PSA 117.74, QED 0.45
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: GVMYAADQINSFHD-FZYLFJGDSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of N-terminal HiBiT tag knocked in IKZF3 degradation in human DF15 cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccccc3)cc(C(F)(F)F)c2)cn1
InChIKey: MMVYITVFDLNUOR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.35, ALogP 4.38, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(=O)c1cccc(-c2ccc(OC(F)F)c3nn(C4CC4)cc23)c1
InChIKey: WGOPITMVUZFSIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 342.35, ALogP 4.84, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cccc(-n3cnc(C)c3)c2)c2ccccc2n1
InChIKey: LBBCHLHLCJAAPR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.48, ALogP 5.16, HBA 5, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(N2CCN(C(=O)c3cc(-c4ccc(-c5ccccc5)cc4)nc4ccccc34)CC2)cc1
InChIKey: PYJQTZHJMAKGGM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa cell nuclear extract incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 24450 nM (pChEMBL 4.610000133514404)
Descriptors: MW 528.61, ALogP 5.65, HBA 5, HBD 2, PSA 85.77, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccoc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YYFGOHCAIAMGBY-WWLBFGBKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 704.93, ALogP 7.33, HBA 7, HBD 3, PSA 138.84, QED 0.18
Compound (SMILES): CCOC(=O)c1cccc(N/C=C2\C(=O)c3cc(OC)ccc3N2C(C)=O)c1
InChIKey: LWWYCFAGYIGQSW-XDHOZWIPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Puerto Rico/8/34 (H1N1) neuraminidase assessed as reduction in neuraminidase activity by chemiluminescence based assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 380.4, ALogP 3.37, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: GQQBUTCPDHQVTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 540.02, ALogP 4.76, HBA 8, HBD 6, PSA 157.37, QED 0.1
Compound (SMILES): COc1cc2nc(N(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: JMGVTFXOMRJIGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.55, ALogP 3.79, HBA 7, HBD 1, PSA 62.75, QED 0.62
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccccc3Cl)cc(C(F)(F)F)c2)cn1
InChIKey: LKTRQPBMQHSQCD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human TLX LBD expressed in HEK293T cells co-transfected with RL/Gal4-VP16 assessed as repression of VP16-induced reporter activity incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.8, ALogP 5.03, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)ccc1N(C)CCN(C)C
InChIKey: GDNREXXKMZOXMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 572.69, ALogP 5.04, HBA 8, HBD 3, PSA 107.42, QED 0.22
Compound (SMILES): COc1cccc(C(=O)Nc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1
InChIKey: GKFXSSNXLDXNIW-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 398.49, ALogP 2.34, HBA 8, HBD 1, PSA 75.52, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2cccn2-c2nnc(N(C)C)s2)cc1OC
InChIKey: KFTANRMKOHBVQR-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.44, ALogP 2.66, HBA 8, HBD 1, PSA 81.51, QED 0.72
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2Cc1ccccc1
InChIKey: SUDOWMACBRPLEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human Adenosine receptor A2a transfected in HEK293 cells co-expressing CRE-luciferase plasmid assessed as reduction in CRE promoter activity by measuring effective concentration incubated for 18 hrs by luciferase based CRE reporter assay
Measurement: EC50 = 14570 nM (pChEMBL 4.840000152587891)
Descriptors: MW 339.4, ALogP 3.32, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Cc1nn2c(NCc3cccc(S(C)(=O)=O)c3)ccnc2c1-c1ccc(O)c(F)c1
InChIKey: HSPXITSMPCVNQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of Phosphatidylinositol 4-Kinase III beta (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.47, ALogP 3.57, HBA 7, HBD 2, PSA 96.59, QED 0.51
Compound (SMILES): COc1cc2nc(N)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: GATJDYRSKIYBTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 393.49, ALogP 3.31, HBA 7, HBD 2, PSA 85.53, QED 0.66
Compound (SMILES): COc1cc(OCCCCCCC(=O)NO)ccc1C1c2ccc(O)cc2CCN1CC(C)(C)F
InChIKey: ZUCFIXVFMLVGOS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 25.96 nM (pChEMBL 7.590000152587891)
Descriptors: MW 488.6, ALogP 4.93, HBA 6, HBD 3, PSA 91.26, QED 0.22
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ncc2c1O
InChIKey: FXOTXCFPRAWKEK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.41, ALogP 5.89, HBA 4, HBD 2, PSA 71.45, QED 0.42
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C67CCC(C(=O)O)(CC6)CC7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@H]1C[C@H](O)C1
InChIKey: WVOLQXBOQHCRSO-HZWAEERVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 780.37, ALogP 8, HBA 10, HBD 2, PSA 122.41, QED 0.12
Compound (SMILES): O=C(c1ccccn1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: DUNPFBVKEJBJDW-CJFMBICVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 467.5, ALogP 4.3, HBA 6, HBD 0, PSA 71.45, QED 0.45